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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:22:56 UTC

Update Date

2021-09-26 22:57:01 UTC

HMDB ID

HMDB0247375

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(R)-2-(4-(Tert-butoxycarbonyl)morpholin-3-yl)acetic acid

Description

(R)-2-(4-(Tert-butoxycarbonyl)morpholin-3-yl)acetic acid belongs to the class of organic compounds known as morpholine carboxylic acids. These are heterocyclic compounds containing a morpholine ring substituted by one or more carboxylic acid groups. Based on a literature review very few articles have been published on (R)-2-(4-(Tert-butoxycarbonyl)morpholin-3-yl)acetic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (r)-2-(4-(tert-butoxycarbonyl)morpholin-3-yl)acetic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (R)-2-(4-(Tert-butoxycarbonyl)morpholin-3-yl)acetic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0247375
     RDKit          3D
(R)-2-(4-(Tert-butoxycarbonyl)morpholin-3-yl)acetic acid
 36 36  0  0  0  0  0  0  0  0999 V2000
    3.1781    0.8615    1.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8666    0.3569    0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0460    1.4285   -1.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9580   -0.6882   -0.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6619   -0.3312   -0.0692 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3935    0.1881    0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4066    1.3941    0.6234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7863   -0.5906    0.0991 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6311   -1.9498   -0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8219   -2.5897   -0.9547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7935   -1.6590   -1.2351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1426   -1.0786    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0809   -0.0722    0.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4197    1.2244   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7768    1.6643    0.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8053    1.4801   -0.4882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9527    2.3369    1.4031 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4890    1.9268    1.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3123    0.7634    2.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0140    0.3275    1.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1384    1.6966   -1.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8538    0.9655   -2.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4858    2.3412   -0.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9290   -0.2187   -0.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9835   -1.3473    0.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5685   -1.3033   -1.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2260   -1.9508   -1.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2522   -2.5243    0.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5050   -3.1649   -1.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2446   -3.3035   -0.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1429   -0.6733   -0.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1725   -1.9339    0.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2123    0.0354    1.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7059    2.0496   -0.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4740    1.1010   -1.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5908    3.2375    1.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 13  8  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  4 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 17 36  1  0
M  END


  Mrv1652309112102232D          

 17 17  0  0  0  0            999 V2000
    0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247375

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(C)OC(=O)N1CCOCC1CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H19NO5/c1-11(2,3)17-10(15)12-4-5-16-7-8(12)6-9(13)14/h8H,4-7H2,1-3H3,(H,13,14)

> <INCHI_KEY>
QVOPNRRQHPWQMF-UHFFFAOYSA-N

> <FORMULA>
C11H19NO5

> <MOLECULAR_WEIGHT>
245.275

> <EXACT_MASS>
245.126322716

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
24.797528376026662

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{4-[(tert-butoxy)carbonyl]morpholin-3-yl}acetic acid

> <ALOGPS_LOGP>
0.76

> <JCHEM_LOGP>
0.6465772499999993

> <ALOGPS_LOGS>
-0.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.354682932771661

> <JCHEM_PKA_STRONGEST_BASIC>
-4.142859260503161

> <JCHEM_POLAR_SURFACE_AREA>
76.07

> <JCHEM_REFRACTIVITY>
59.21720000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.50e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[4-(tert-butoxycarbonyl)morpholin-3-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247375
     RDKit          3D
(R)-2-(4-(Tert-butoxycarbonyl)morpholin-3-yl)acetic acid
 36 36  0  0  0  0  0  0  0  0999 V2000
    3.1781    0.8615    1.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8666    0.3569    0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0460    1.4285   -1.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9580   -0.6882   -0.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6619   -0.3312   -0.0692 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3935    0.1881    0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4066    1.3941    0.6234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7863   -0.5906    0.0991 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6311   -1.9498   -0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8219   -2.5897   -0.9547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7935   -1.6590   -1.2351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1426   -1.0786    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0809   -0.0722    0.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4197    1.2244   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7768    1.6643    0.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8053    1.4801   -0.4882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9527    2.3369    1.4031 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4890    1.9268    1.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3123    0.7634    2.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0140    0.3275    1.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1384    1.6966   -1.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8538    0.9655   -2.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4858    2.3412   -0.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9290   -0.2187   -0.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9835   -1.3473    0.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5685   -1.3033   -1.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2260   -1.9508   -1.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2522   -2.5243    0.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5050   -3.1649   -1.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2446   -3.3035   -0.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1429   -0.6733   -0.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1725   -1.9339    0.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2123    0.0354    1.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7059    2.0496   -0.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4740    1.1010   -1.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5908    3.2375    1.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 13  8  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  4 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 17 36  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       0.000   7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.540   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540   6.160   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       1.334   2.310   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

COMPND    HMDB0247375
HETATM    1  C1  UNL     1       3.178   0.862   1.411  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.867   0.357   0.029  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.046   1.428  -1.027  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.958  -0.688  -0.280  1.00  0.00           C  
HETATM    5  O1  UNL     1       1.662  -0.331  -0.069  1.00  0.00           O  
HETATM    6  C5  UNL     1       0.394   0.188   0.231  1.00  0.00           C  
HETATM    7  O2  UNL     1       0.407   1.394   0.623  1.00  0.00           O  
HETATM    8  N1  UNL     1      -0.786  -0.591   0.099  1.00  0.00           N  
HETATM    9  C6  UNL     1      -0.631  -1.950  -0.370  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.822  -2.590  -0.955  1.00  0.00           C  
HETATM   11  O3  UNL     1      -2.793  -1.659  -1.235  1.00  0.00           O  
HETATM   12  C8  UNL     1      -3.143  -1.079   0.004  1.00  0.00           C  
HETATM   13  C9  UNL     1      -2.081  -0.072   0.417  1.00  0.00           C  
HETATM   14  C10 UNL     1      -2.420   1.224  -0.208  1.00  0.00           C  
HETATM   15  C11 UNL     1      -3.777   1.664   0.188  1.00  0.00           C  
HETATM   16  O4  UNL     1      -4.805   1.480  -0.488  1.00  0.00           O  
HETATM   17  O5  UNL     1      -3.953   2.337   1.403  1.00  0.00           O  
HETATM   18  H1  UNL     1       3.489   1.927   1.311  1.00  0.00           H  
HETATM   19  H2  UNL     1       2.312   0.763   2.106  1.00  0.00           H  
HETATM   20  H3  UNL     1       4.014   0.327   1.905  1.00  0.00           H  
HETATM   21  H4  UNL     1       4.138   1.697  -1.009  1.00  0.00           H  
HETATM   22  H5  UNL     1       2.854   0.965  -2.015  1.00  0.00           H  
HETATM   23  H6  UNL     1       2.486   2.341  -0.837  1.00  0.00           H  
HETATM   24  H7  UNL     1       4.929  -0.219  -0.486  1.00  0.00           H  
HETATM   25  H8  UNL     1       3.984  -1.347   0.625  1.00  0.00           H  
HETATM   26  H9  UNL     1       3.569  -1.303  -1.112  1.00  0.00           H  
HETATM   27  H10 UNL     1       0.226  -1.951  -1.087  1.00  0.00           H  
HETATM   28  H11 UNL     1      -0.252  -2.524   0.527  1.00  0.00           H  
HETATM   29  H12 UNL     1      -1.505  -3.165  -1.862  1.00  0.00           H  
HETATM   30  H13 UNL     1      -2.245  -3.304  -0.202  1.00  0.00           H  
HETATM   31  H14 UNL     1      -4.143  -0.673  -0.105  1.00  0.00           H  
HETATM   32  H15 UNL     1      -3.173  -1.934   0.717  1.00  0.00           H  
HETATM   33  H16 UNL     1      -2.212   0.035   1.537  1.00  0.00           H  
HETATM   34  H17 UNL     1      -1.706   2.050  -0.054  1.00  0.00           H  
HETATM   35  H18 UNL     1      -2.474   1.101  -1.332  1.00  0.00           H  
HETATM   36  H19 UNL     1      -3.591   3.237   1.601  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3    4    5
CONECT    3   21   22   23
CONECT    4   24   25   26
CONECT    5    6
CONECT    6    7    7    8
CONECT    8    9   13
CONECT    9   10   27   28
CONECT   10   11   29   30
CONECT   11   12
CONECT   12   13   31   32
CONECT   13   14   33
CONECT   14   15   34   35
CONECT   15   16   16   17
CONECT   17   36
END

HMDB0247375
     RDKit          3D
(R)-2-(4-(Tert-butoxycarbonyl)morpholin-3-yl)acetic acid
 36 36  0  0  0  0  0  0  0  0999 V2000
    3.1781    0.8615    1.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8666    0.3569    0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0460    1.4285   -1.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9580   -0.6882   -0.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6619   -0.3312   -0.0692 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3935    0.1881    0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4066    1.3941    0.6234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7863   -0.5906    0.0991 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6311   -1.9498   -0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8219   -2.5897   -0.9547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7935   -1.6590   -1.2351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1426   -1.0786    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0809   -0.0722    0.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4197    1.2244   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7768    1.6643    0.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8053    1.4801   -0.4882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9527    2.3369    1.4031 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4890    1.9268    1.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3123    0.7634    2.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0140    0.3275    1.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1384    1.6966   -1.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8538    0.9655   -2.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4858    2.3412   -0.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9290   -0.2187   -0.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9835   -1.3473    0.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5685   -1.3033   -1.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2260   -1.9508   -1.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2522   -2.5243    0.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5050   -3.1649   -1.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2446   -3.3035   -0.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1429   -0.6733   -0.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1725   -1.9339    0.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2123    0.0354    1.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7059    2.0496   -0.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4740    1.1010   -1.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5908    3.2375    1.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 13  8  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  4 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 17 36  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(R)-2-(4-(Tert-butoxycarbonyl)morpholin-3-yl)acetate	Generator

Chemical Formula

C₁₁H₁₉NO₅

Average Molecular Weight

245.275

Monoisotopic Molecular Weight

245.126322716

IUPAC Name

2-{4-[(tert-butoxy)carbonyl]morpholin-3-yl}acetic acid

Traditional Name

[4-(tert-butoxycarbonyl)morpholin-3-yl]acetic acid

CAS Registry Number

Not Available

SMILES

CC(C)(C)OC(=O)N1CCOCC1CC(O)=O

InChI Identifier

InChI=1S/C11H19NO5/c1-11(2,3)17-10(15)12-4-5-16-7-8(12)6-9(13)14/h8H,4-7H2,1-3H3,(H,13,14)

InChI Key

QVOPNRRQHPWQMF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as morpholine carboxylic acids. These are heterocyclic compounds containing a morpholine ring substituted by one or more carboxylic acid groups.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Oxazinanes

Sub Class

Morpholines

Direct Parent

Morpholine carboxylic acids

Alternative Parents

Substituents

Morpholine-4-carboxylic acid
Carbamic acid ester
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Azacycle
Oxacycle
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.76	ALOGPS
logP	0.65	ChemAxon
logS	-0.58	ALOGPS
pKa (Strongest Acidic)	4.35	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	76.07 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	59.22 m³·mol⁻¹	ChemAxon
Polarizability	24.8 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	153.09	30932474
DeepCCS	[M-H]-	149.797	30932474
DeepCCS	[M-2H]-	186.287	30932474
DeepCCS	[M+Na]+	161.825	30932474
AllCCS	[M+H]+	154.7	32859911
AllCCS	[M+H-H2O]+	151.2	32859911
AllCCS	[M+NH4]+	157.9	32859911
AllCCS	[M+Na]+	158.8	32859911
AllCCS	[M-H]-	156.8	32859911
AllCCS	[M+Na-2H]-	157.5	32859911
AllCCS	[M+HCOO]-	158.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	10.3764 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.9 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1514.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	220.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	119.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	150.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	57.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	392.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	440.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	70.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	737.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	319.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1216.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	248.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	291.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	282.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	191.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	52.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(R)-2-(4-(Tert-butoxycarbonyl)morpholin-3-yl)acetic acid	CC(C)(C)OC(=O)N1CCOCC1CC(O)=O	2665.9	Standard polar	33892256
(R)-2-(4-(Tert-butoxycarbonyl)morpholin-3-yl)acetic acid	CC(C)(C)OC(=O)N1CCOCC1CC(O)=O	1611.6	Standard non polar	33892256
(R)-2-(4-(Tert-butoxycarbonyl)morpholin-3-yl)acetic acid	CC(C)(C)OC(=O)N1CCOCC1CC(O)=O	1721.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (R)-2-(4-(Tert-butoxycarbonyl)morpholin-3-yl)acetic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4l-9510000000-51e85b8aafeb2bc139a7	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (R)-2-(4-(Tert-butoxycarbonyl)morpholin-3-yl)acetic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (R)-2-(4-(Tert-butoxycarbonyl)morpholin-3-yl)acetic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (R)-2-(4-(Tert-butoxycarbonyl)morpholin-3-yl)acetic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-2-(4-(Tert-butoxycarbonyl)morpholin-3-yl)acetic acid 10V, Positive-QTOF	splash10-0002-0890000000-f8defaa584d58a205bc3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-2-(4-(Tert-butoxycarbonyl)morpholin-3-yl)acetic acid 20V, Positive-QTOF	splash10-00di-0900000000-620c418e1d914da7e6fb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-2-(4-(Tert-butoxycarbonyl)morpholin-3-yl)acetic acid 40V, Positive-QTOF	splash10-0a6u-9700000000-7907690b51dcedaf3e67	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-2-(4-(Tert-butoxycarbonyl)morpholin-3-yl)acetic acid 10V, Negative-QTOF	splash10-0006-4290000000-7efacbd7fad5ec1696c6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-2-(4-(Tert-butoxycarbonyl)morpholin-3-yl)acetic acid 20V, Negative-QTOF	splash10-0f95-5920000000-e1e75e8d58975e205a33	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-2-(4-(Tert-butoxycarbonyl)morpholin-3-yl)acetic acid 40V, Negative-QTOF	splash10-054o-9300000000-69dd1e82aec7ac8e34b3	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

11423414

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22487663

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for (R)-2-(4-(Tert-butoxycarbonyl)morpholin-3-yl)acetic acid (HMDB0247375)

MOL for HMDB0247375 ((R)-2-(4-(Tert-butoxycarbonyl)morpholin-3-yl)acetic acid)

3D MOL for HMDB0247375 ((R)-2-(4-(Tert-butoxycarbonyl)morpholin-3-yl)acetic acid)

3D SDF for HMDB0247375 ((R)-2-(4-(Tert-butoxycarbonyl)morpholin-3-yl)acetic acid)

3D-SDF for HMDB0247375 ((R)-2-(4-(Tert-butoxycarbonyl)morpholin-3-yl)acetic acid)

PDB for HMDB0247375 ((R)-2-(4-(Tert-butoxycarbonyl)morpholin-3-yl)acetic acid)

3D PDB for HMDB0247375 ((R)-2-(4-(Tert-butoxycarbonyl)morpholin-3-yl)acetic acid)

SMILES for HMDB0247375 ((R)-2-(4-(Tert-butoxycarbonyl)morpholin-3-yl)acetic acid)

INCHI for HMDB0247375 ((R)-2-(4-(Tert-butoxycarbonyl)morpholin-3-yl)acetic acid)

Structure for HMDB0247375 ((R)-2-(4-(Tert-butoxycarbonyl)morpholin-3-yl)acetic acid)

3D Structure for HMDB0247375 ((R)-2-(4-(Tert-butoxycarbonyl)morpholin-3-yl)acetic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra