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Molecule
(3R)-3-Pyrrolidinecarboxylic Acid
CAS: 72580-54-2 · C5H9NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 72580-54-2
- Molecular Formula
- C5H9NO2
- Molecular Mass
- 115.13 g/mol
Identifiers
CAS Registry Number
72580-54-2
SMILES
O=C(O)[C@@H]1CCNC1
InChI Key
JAEIBKXSIXOLOL-SCSAIBSYSA-N
InChI
InChI=1S/C5H9NO2/c7-5(8)4-1-2-6-3-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1
Names and Synonyms
- (3R)-3-Pyrrolidinecarboxylic Acid Synonym
- 3-Pyrrolidinecarboxylic acid, (3R)- Synonym
- 3-Pyrrolidinecarboxylic acid, (R)- Synonym
- (3R)-3-Pyrrolidinecarboxylic acid Synonym
- (R)-3-Pyrrolidinecarboxylic acid Synonym
- (R)-Pyrrolidine-3-carboxylic acid Synonym
- (3R)-Pyrrolidine-3-carboxylic acid Synonym
- (R)-β-Proline Synonym
- (R)-(-)-Pyrrolidine-3-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 115.13 g/mol | CAS Common Chemistry |
| 115.13200000000002 g/mol | RDKit | |
| 115.132 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1CNCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H9NO2/c7-5(8)4-1-2-6-3-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JAEIBKXSIXOLOL-SCSAIBSYSA-N | CAS Common Chemistry |
| Name | (3R)-3-Pyrrolidinecarboxylic acid | 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 | -0.3194999999999999 | RDKit |
| -0.3195 | RDKit | |
| Molar Refractivity | 28.61249999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 115.063328528 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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20
0 ppm
| 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 = 115.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H9NO2.
