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Molecule
Proline
CAS: 147-85-3 · C5H9NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 147-85-3
- Molecular Formula
- C5H9NO2
- Molecular Mass
- 115.13 g/mol
Identifiers
CAS Registry Number
147-85-3
SMILES
O=C(O)[C@@H]1CCCN1
InChI Key
ONIBWKKTOPOVIA-BYPYZUCNSA-N
InChI
InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1
Names and Synonyms
- Proline Common Name
- L-Proline Synonym
- Proline, L- Synonym
- Proline Synonym
- L-(-)-Proline Synonym
- 2-Pyrrolidinecarboxylic acid, (S)- Synonym
- (S)-(-)-Proline Synonym
- 2-Pyrrolidinecarboxylic acid Synonym
- (-)-Proline Synonym
- (S)-Proline Synonym
- (S)-2-Pyrrolidinecarboxylic acid Synonym
- (-)-2-Pyrrolidinecarboxylic acid Synonym
- L-Pyrrolidine-2-carboxylic acid Synonym
- L-α-Pyrrolidinecarboxylic acid Synonym
- Carboxypyrrolidine Synonym
- NSC 46703 Synonym
- (S)-2-Carboxypyrrolidine Synonym
- (2S)-Pyrrolidine-2-carboxylic acid Synonym
- 21: PN: WO2021055880 SEQID: 22 claimed protein 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 | |
| Density | 1.41 g/cm³ | CAS Common Chemistry |
| 1.4063 g/cm3 @ 45.00 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Proline | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C1NCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ONIBWKKTOPOVIA-BYPYZUCNSA-N | CAS Common Chemistry |
| Melting Point | 220-222 °C (decomp) | CAS Common Chemistry |
| Name | 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 | -0.177 | RDKit |
| Molar Refractivity | 28.660499999999992 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
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.
External Resources
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MW = 115.13 g/mol; density = 1.410 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H9NO2.
