| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-02 04:21:45 UTC |
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| Updated at | 2022-09-02 04:21:45 UTC |
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| NP-MRD ID | NP0148594 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | [2-(2-methoxy-5-oxopyrrolidin-1-yl)-2,5-dihydrofuran-3-yl]methyl 1h-pyrrole-2-carboxylate |
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| Description | [2-(2-Methoxy-5-oxopyrrolidin-1-yl)-2,5-dihydrofuran-3-yl]methyl 1H-pyrrole-2-carboxylate belongs to the class of organic compounds known as pyrrole carboxylic acids and derivatives. These are heterocyclic compounds containing a pyrrole ring bearing a carboxyl group (or a derivative thereof). [2-(2-methoxy-5-oxopyrrolidin-1-yl)-2,5-dihydrofuran-3-yl]methyl 1h-pyrrole-2-carboxylate is found in Brachystemma calycinum. [2-(2-Methoxy-5-oxopyrrolidin-1-yl)-2,5-dihydrofuran-3-yl]methyl 1H-pyrrole-2-carboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| Structure | COC1CCC(=O)N1C1OCC=C1COC(=O)C1=CC=CN1 InChI=1S/C15H18N2O5/c1-20-13-5-4-12(18)17(13)14-10(6-8-21-14)9-22-15(19)11-3-2-7-16-11/h2-3,6-7,13-14,16H,4-5,8-9H2,1H3 |
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| Synonyms | | Value | Source |
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| [2-(2-Methoxy-5-oxopyrrolidin-1-yl)-2,5-dihydrofuran-3-yl]methyl 1H-pyrrole-2-carboxylic acid | Generator |
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| Chemical Formula | C15H18N2O5 |
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| Average Mass | 306.3180 Da |
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| Monoisotopic Mass | 306.12157 Da |
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| IUPAC Name | [2-(2-methoxy-5-oxopyrrolidin-1-yl)-2,5-dihydrofuran-3-yl]methyl 1H-pyrrole-2-carboxylate |
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| Traditional Name | [2-(2-methoxy-5-oxopyrrolidin-1-yl)-2,5-dihydrofuran-3-yl]methyl 1H-pyrrole-2-carboxylate |
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| CAS Registry Number | Not Available |
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| SMILES | COC1CCC(=O)N1C1OCC=C1COC(=O)C1=CC=CN1 |
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| InChI Identifier | InChI=1S/C15H18N2O5/c1-20-13-5-4-12(18)17(13)14-10(6-8-21-14)9-22-15(19)11-3-2-7-16-11/h2-3,6-7,13-14,16H,4-5,8-9H2,1H3 |
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| InChI Key | IDTBQXSKCCAGNA-UHFFFAOYSA-N |
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| Experimental Spectra |
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| Not Available | | Predicted Spectra |
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| | Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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| 1D NMR | 13C NMR Spectrum (1D, 25 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| | Chemical Shift Submissions |
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| Not Available | | Species |
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| Species of Origin | |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as pyrrole carboxylic acids and derivatives. These are heterocyclic compounds containing a pyrrole ring bearing a carboxyl group (or a derivative thereof). |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Pyrroles |
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| Sub Class | Pyrrole carboxylic acids and derivatives |
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| Direct Parent | Pyrrole carboxylic acids and derivatives |
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| Alternative Parents | |
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| Substituents | - Pyrrole-2-carboxylic acid or derivatives
- Pyrrolidone
- 2-pyrrolidone
- Substituted pyrrole
- N-alkylpyrrolidine
- Dihydrofuran
- Pyrrolidine
- Tertiary carboxylic acid amide
- Heteroaromatic compound
- Lactam
- Carboxylic acid ester
- Carboxamide group
- Carboxylic acid derivative
- Azacycle
- Oxacycle
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- Organic nitrogen compound
- Organooxygen compound
- Organonitrogen compound
- Aromatic heteromonocyclic compound
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| Molecular Framework | Aromatic heteromonocyclic compounds |
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| External Descriptors | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Experimental 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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| Predicted Properties | |
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