Back to Search
3,4-Dehydro-L-Proline
CAS: 4043-88-3 | C5H7NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4043-88-3
Molecular Formula:
C5H7NO2
Molecular Mass:
113.12 g/mol
Names and Synonyms:
3,4-Dehydro-L-Proline
(S)-2,5-Dihydro-1H-pyrrole-2-carboxylic
(2S)-2,5-Dihydro-1H-pyrrole-2-carboxylic acid
(2S)-2,5-Dihydro-1H-pyrrol-1-ium-2-carboxylate
1H-Pyrrole-2-carboxylic acid, 2,5-dihydro-, (2S)-
3-Pyrroline-2-carboxylic acid, L-
1H-Pyrrole-2-carboxylic acid, 2,5-dihydro-, (S)-
(2S)-2,5-Dihydro-1H-pyrrole-2-carboxylic acid
3,4-Dehydro-L-proline
L-3,4-Dehydroproline
(S)-2,5-Dihydro-1H-pyrrole-2-carboxylic acid
Identifiers:
SMILES:
O=C(O)[C@@H]1C=CCN1
InChI:
InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h1-2,4,6H,3H2,(H,7,8)/t4-/m0/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 113.12 g/mol | CAS Common Chemistry |
| 113.116 g/mol | RDKit | |
| 113.047678464 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 |
| Molar Refractivity | 28.566499999999998 | RDKit |
