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Molecule
3,4-Dehydro-L-Proline
CAS: 4043-88-3 · C5H7NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4043-88-3
- Molecular Formula
- C5H7NO2
- Molecular Mass
- 113.12 g/mol
Identifiers
CAS Registry Number
4043-88-3
SMILES
O=C(O)[C@@H]1C=CCN1
InChI Key
OMGHIGVFLOPEHJ-BYPYZUCNSA-N
InChI
InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h1-2,4,6H,3H2,(H,7,8)/t4-/m0/s1
Names and Synonyms
- 3,4-Dehydro-L-Proline Systematic Name
- (S)-2,5-Dihydro-1H-pyrrole-2-carboxylic Synonym
- (2S)-2,5-Dihydro-1H-pyrrole-2-carboxylic acid Synonym
- (2S)-2,5-Dihydro-1H-pyrrol-1-ium-2-carboxylate Synonym
- 1H-Pyrrole-2-carboxylic acid, 2,5-dihydro-, (2S)- Synonym
- 3-Pyrroline-2-carboxylic acid, L- Synonym
- 1H-Pyrrole-2-carboxylic acid, 2,5-dihydro-, (S)- Synonym
- (2S)-2,5-Dihydro-1H-pyrrole-2-carboxylic acid Synonym
- 3,4-Dehydro-L-proline Synonym
- L-3,4-Dehydroproline Synonym
- (S)-2,5-Dihydro-1H-pyrrole-2-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 113.12 g/mol | CAS Common Chemistry |
| 113.116 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1C=CCN1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h1-2,4,6H,3H2,(H,7,8)/t4-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OMGHIGVFLOPEHJ-BYPYZUCNSA-N | CAS Common Chemistry |
| Name | 3,4-Dehydro-L-proline | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 49.33 Ų | RDKit |
| LogP | -0.40099999999999997 | RDKit |
| -0.401 | RDKit | |
| Molar Refractivity | 28.566499999999998 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 113.047678464 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 113.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H7NO2.
