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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:12:12 UTC
Update Date2023-02-21 17:27:05 UTC
HMDB IDHMDB0039675
Secondary Accession Numbers
  • HMDB39675
Metabolite Identification
Common Name3-Ethyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-one
Description3-Ethyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-one belongs to the class of organic compounds known as pyrrolidines. Pyrrolidines are compounds containing a pyrrolidine ring, which is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms. Based on a literature review very few articles have been published on 3-Ethyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-one.
Structure
Data?1677000425
SynonymsNot Available
Chemical FormulaC11H17NO
Average Molecular Weight179.2588
Monoisotopic Molecular Weight179.131014171
IUPAC Name3-ethyl-2-(pyrrolidin-1-yl)cyclopent-2-en-1-one
Traditional Name3-ethyl-2-(pyrrolidin-1-yl)cyclopent-2-en-1-one
CAS Registry Number97826-61-4
SMILES
CCC1=C(N2CCCC2)C(=O)CC1
InChI Identifier
InChI=1S/C11H17NO/c1-2-9-5-6-10(13)11(9)12-7-3-4-8-12/h2-8H2,1H3
InChI KeyXYFITVFPQSIWES-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrrolidines. Pyrrolidines are compounds containing a pyrrolidine ring, which is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyrrolidines
Sub ClassNot Available
Direct ParentPyrrolidines
Alternative Parents
Substituents
  • Pyrrolidine
  • Ketone
  • Tertiary amine
  • Tertiary aliphatic amine
  • Cyclic ketone
  • Azacycle
  • Enamine
  • Carbonyl group
  • Amine
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility3144 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility23.9 g/LALOGPS
logP1.9ALOGPS
logP1.79ChemAxon
logS-0.87ALOGPS
pKa (Strongest Basic)5.64ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area20.31 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity54.86 m³·mol⁻¹ChemAxon
Polarizability21.09 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+141.23631661259
DarkChem[M-H]-138.59831661259
DeepCCS[M+H]+143.91730932474
DeepCCS[M-H]-140.19330932474
DeepCCS[M-2H]-177.53230932474
DeepCCS[M+Na]+153.0730932474
AllCCS[M+H]+140.832859911
AllCCS[M+H-H2O]+136.632859911
AllCCS[M+NH4]+144.832859911
AllCCS[M+Na]+145.932859911
AllCCS[M-H]-144.232859911
AllCCS[M+Na-2H]-144.932859911
AllCCS[M+HCOO]-145.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Ethyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-oneCCC1=C(N2CCCC2)C(=O)CC12112.1Standard polar33892256
3-Ethyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-oneCCC1=C(N2CCCC2)C(=O)CC11615.1Standard non polar33892256
3-Ethyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-oneCCC1=C(N2CCCC2)C(=O)CC11551.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-Ethyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-one,1TMS,isomer #1CCC1=C(N2CCCC2)C(O[Si](C)(C)C)=CC11777.0Semi standard non polar33892256
3-Ethyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-one,1TMS,isomer #1CCC1=C(N2CCCC2)C(O[Si](C)(C)C)=CC11658.0Standard non polar33892256
3-Ethyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-one,1TBDMS,isomer #1CCC1=C(N2CCCC2)C(O[Si](C)(C)C(C)(C)C)=CC11986.6Semi standard non polar33892256
3-Ethyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-one,1TBDMS,isomer #1CCC1=C(N2CCCC2)C(O[Si](C)(C)C(C)(C)C)=CC11818.1Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Ethyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-one GC-MS (Non-derivatized) - 70eV, Positivesplash10-0uk9-3900000000-073d52b4f0c77726f9b62017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Ethyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-one GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Ethyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-one GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Ethyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-one 10V, Positive-QTOFsplash10-001i-0900000000-86f01da7dd5fc4e26afa2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Ethyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-one 20V, Positive-QTOFsplash10-001i-3900000000-722dcd5c1c00c31a115e2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Ethyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-one 40V, Positive-QTOFsplash10-014i-9100000000-54171309c79cc3392e222016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Ethyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-one 10V, Negative-QTOFsplash10-004i-0900000000-6246ba3f796fe3882fda2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Ethyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-one 20V, Negative-QTOFsplash10-004i-2900000000-c46d93d19e1e2e77179c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Ethyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-one 40V, Negative-QTOFsplash10-00di-9400000000-e2be964997776c1d018e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Ethyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-one 10V, Negative-QTOFsplash10-004i-0900000000-b956a958b28a0c3b9a442021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Ethyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-one 20V, Negative-QTOFsplash10-004i-1900000000-b105c87491d2a51217ca2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Ethyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-one 40V, Negative-QTOFsplash10-014i-9600000000-b48eeaf3f96acc7cc0082021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Ethyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-one 10V, Positive-QTOFsplash10-0089-5900000000-36e530ffc18920f29d372021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Ethyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-one 20V, Positive-QTOFsplash10-001i-3900000000-39dcb37e601d028577d22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Ethyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-one 40V, Positive-QTOFsplash10-00dl-9000000000-cc366251a59e4378d7bc2021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB019304
KNApSAcK IDNot Available
Chemspider ID30777360
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound86131843
PDB IDNot Available
ChEBI ID173505
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1879281
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .