Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2014-04-16 17:47:00 UTC |
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Update Date | 2021-09-14 15:46:08 UTC |
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HMDB ID | HMDB0061678 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Methyl 5-(hydroxymethyl)pyrrolidine-3-carboxylate |
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Description | Methyl 5-(hydroxymethyl)pyrrolidine-3-carboxylate belongs to the class of organic compounds known as pyrrolidine carboxylic acids. Pyrrolidine carboxylic acids are compounds containing a pyrrolidine ring which bears a carboxylic acid. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms. Methyl 5-(hydroxymethyl)pyrrolidine-3-carboxylate is a very strong basic compound (based on its pKa). |
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Structure | InChI=1S/C7H13NO3/c1-11-7(10)5-2-6(4-9)8-3-5/h5-6,8-9H,2-4H2,1H3 |
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Synonyms | Value | Source |
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Methyl 5-(hydroxymethyl)pyrrolidine-3-carboxylic acid | Generator |
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Chemical Formula | C7H13NO3 |
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Average Molecular Weight | 159.183 |
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Monoisotopic Molecular Weight | 159.089543287 |
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IUPAC Name | methyl 5-(hydroxymethyl)pyrrolidine-3-carboxylate |
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Traditional Name | methyl 5-(hydroxymethyl)pyrrolidine-3-carboxylate |
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CAS Registry Number | Not Available |
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SMILES | COC(=O)C1CNC(CO)C1 |
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InChI Identifier | InChI=1S/C7H13NO3/c1-11-7(10)5-2-6(4-9)8-3-5/h5-6,8-9H,2-4H2,1H3 |
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InChI Key | BSILTUUPJBINLI-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as pyrrolidine carboxylic acids. Pyrrolidine carboxylic acids are compounds containing a pyrrolidine ring which bears a carboxylic acid. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Pyrrolidines |
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Sub Class | Pyrrolidine carboxylic acids and derivatives |
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Direct Parent | Pyrrolidine carboxylic acids |
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Alternative Parents | |
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Substituents | - Pyrrolidine carboxylic acid
- Methyl ester
- 1,2-aminoalcohol
- Amino acid or derivatives
- Carboxylic acid ester
- Carboxylic acid derivative
- Secondary aliphatic amine
- Azacycle
- Secondary amine
- Monocarboxylic acid or derivatives
- Organic nitrogen compound
- Organooxygen compound
- Organonitrogen compound
- Primary alcohol
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Carbonyl group
- Organic oxygen compound
- Amine
- Alcohol
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic heteromonocyclic compounds |
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External Descriptors | |
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Ontology |
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Physiological effect | Not Available |
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Disposition | Not Available |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Methyl 5-(hydroxymethyl)pyrrolidine-3-carboxylate,1TMS,isomer #1 | COC(=O)C1CNC(CO[Si](C)(C)C)C1 | 1431.3 | Semi standard non polar | 33892256 | Methyl 5-(hydroxymethyl)pyrrolidine-3-carboxylate,1TMS,isomer #2 | COC(=O)C1CC(CO)N([Si](C)(C)C)C1 | 1404.2 | Semi standard non polar | 33892256 | Methyl 5-(hydroxymethyl)pyrrolidine-3-carboxylate,2TMS,isomer #1 | COC(=O)C1CC(CO[Si](C)(C)C)N([Si](C)(C)C)C1 | 1508.8 | Semi standard non polar | 33892256 | Methyl 5-(hydroxymethyl)pyrrolidine-3-carboxylate,2TMS,isomer #1 | COC(=O)C1CC(CO[Si](C)(C)C)N([Si](C)(C)C)C1 | 1617.5 | Standard non polar | 33892256 | Methyl 5-(hydroxymethyl)pyrrolidine-3-carboxylate,2TMS,isomer #1 | COC(=O)C1CC(CO[Si](C)(C)C)N([Si](C)(C)C)C1 | 1810.6 | Standard polar | 33892256 | Methyl 5-(hydroxymethyl)pyrrolidine-3-carboxylate,1TBDMS,isomer #1 | COC(=O)C1CNC(CO[Si](C)(C)C(C)(C)C)C1 | 1656.4 | Semi standard non polar | 33892256 | Methyl 5-(hydroxymethyl)pyrrolidine-3-carboxylate,1TBDMS,isomer #2 | COC(=O)C1CC(CO)N([Si](C)(C)C(C)(C)C)C1 | 1667.9 | Semi standard non polar | 33892256 | Methyl 5-(hydroxymethyl)pyrrolidine-3-carboxylate,2TBDMS,isomer #1 | COC(=O)C1CC(CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1 | 1967.9 | Semi standard non polar | 33892256 | Methyl 5-(hydroxymethyl)pyrrolidine-3-carboxylate,2TBDMS,isomer #1 | COC(=O)C1CC(CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1 | 2057.8 | Standard non polar | 33892256 | Methyl 5-(hydroxymethyl)pyrrolidine-3-carboxylate,2TBDMS,isomer #1 | COC(=O)C1CC(CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1 | 2090.9 | Standard polar | 33892256 |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - Methyl 5-(hydroxymethyl)pyrrolidine-3-carboxylate GC-MS (Non-derivatized) - 70eV, Positive | splash10-004i-9600000000-69d890687161ad9def59 | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Methyl 5-(hydroxymethyl)pyrrolidine-3-carboxylate GC-MS (1 TMS) - 70eV, Positive | splash10-00di-8920000000-56034396b231d086c62a | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Methyl 5-(hydroxymethyl)pyrrolidine-3-carboxylate GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl 5-(hydroxymethyl)pyrrolidine-3-carboxylate 10V, Positive-QTOF | splash10-03dl-0900000000-efc97cb364cbf5cd4b22 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl 5-(hydroxymethyl)pyrrolidine-3-carboxylate 20V, Positive-QTOF | splash10-01ox-4900000000-3156d2dae796c801d681 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl 5-(hydroxymethyl)pyrrolidine-3-carboxylate 40V, Positive-QTOF | splash10-00lr-9100000000-c132980dfeda8abacdc1 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl 5-(hydroxymethyl)pyrrolidine-3-carboxylate 10V, Negative-QTOF | splash10-0a4i-0900000000-cc9ec320ff04d451536b | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl 5-(hydroxymethyl)pyrrolidine-3-carboxylate 20V, Negative-QTOF | splash10-0a6u-3900000000-5e2730043cbaabc70135 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl 5-(hydroxymethyl)pyrrolidine-3-carboxylate 40V, Negative-QTOF | splash10-00xr-9000000000-5f68b648ba1ad99f8229 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl 5-(hydroxymethyl)pyrrolidine-3-carboxylate 10V, Negative-QTOF | splash10-0a6s-5900000000-64c39f96272a15e5614a | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl 5-(hydroxymethyl)pyrrolidine-3-carboxylate 20V, Negative-QTOF | splash10-014m-9000000000-e29888f8177dc776cf76 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl 5-(hydroxymethyl)pyrrolidine-3-carboxylate 40V, Negative-QTOF | splash10-052f-9300000000-f41e5d8a4303fa1625f7 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl 5-(hydroxymethyl)pyrrolidine-3-carboxylate 10V, Positive-QTOF | splash10-03di-0900000000-f565ed88f7b8e5cfc485 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl 5-(hydroxymethyl)pyrrolidine-3-carboxylate 20V, Positive-QTOF | splash10-0f89-9400000000-fdf2c1f22481ad817130 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl 5-(hydroxymethyl)pyrrolidine-3-carboxylate 40V, Positive-QTOF | splash10-015c-9000000000-1f3fa0eb163d73d40f03 | 2021-09-25 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum |
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