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(3R)-3-Pyrrolidinecarboxylic Acid
CAS: 72580-54-2 | C5H9NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
72580-54-2
Molecular Formula:
C5H9NO2
Molecular Weight:
115.13200000000002 g/mol
Names and Synonyms:
(3R)-3-Pyrrolidinecarboxylic Acid
3-Pyrrolidinecarboxylic acid, (3R)-
3-Pyrrolidinecarboxylic acid, (R)-
(3R)-3-Pyrrolidinecarboxylic acid
(R)-3-Pyrrolidinecarboxylic acid
(R)-Pyrrolidine-3-carboxylic acid
(3R)-Pyrrolidine-3-carboxylic acid
(R)-β-Proline
(R)-(-)-Pyrrolidine-3-carboxylic acid
Identifiers:
SMILES:
O=C(O)[C@@H]1CCNC1
InChI:
InChI=1S/C5H9NO2/c7-5(8)4-1-2-6-3-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/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 | 115.13200000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 115.063328528 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 | -0.3194999999999999 | RDKit |
| molecular_mass | 115.13 g/mol | Legacy Database |
| cas-canonical-smile | O=C(O)C1CNCC1 None | Legacy Database |
| cas-inchi | InChI=1S/C5H9NO2/c7-5(8)4-1-2-6-3-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1 None | Legacy Database |
| cas-inchi-key | InChIKey=JAEIBKXSIXOLOL-SCSAIBSYSA-N None | Legacy Database |
| cas-name | (3R)-3-Pyrrolidinecarboxylic acid None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 28.61249999999999 | RDKit |
