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 Weight:
113.116 g/mol
Names and Synonyms:
3,4-Dehydro-L-Proline
(S)-2,5-Dihydro-1H-pyrrole-2-carboxylic acid
L-3,4-Dehydroproline
3,4-Dehydro-L-proline
(2S)-2,5-Dihydro-1H-pyrrole-2-carboxylic acid
1H-Pyrrole-2-carboxylic acid, 2,5-dihydro-, (S)-
3-Pyrroline-2-carboxylic acid, L-
1H-Pyrrole-2-carboxylic acid, 2,5-dihydro-, (2S)-
(2S)-2,5-Dihydro-1H-pyrrol-1-ium-2-carboxylate
(2S)-2,5-Dihydro-1H-pyrrole-2-carboxylic acid
(S)-2,5-Dihydro-1H-pyrrole-2-carboxylic
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 113.116 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 113.047678464 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 49.33 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.40099999999999997 | RDKit |
| molecular_mass | 113.12 g/mol | Legacy Database |
| cas-canonical-smile | O=C(O)C1C=CCN1 None | Legacy Database |
| cas-inchi | InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h1-2,4,6H,3H2,(H,7,8)/t4-/m0/s1 None | Legacy Database |
| cas-inchi-key | InChIKey=OMGHIGVFLOPEHJ-BYPYZUCNSA-N None | Legacy Database |
| cas-name | 3,4-Dehydro-L-proline None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 28.566499999999998 | RDKit |
