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Molecule
N-Acetyl-L-Proline
CAS: 68-95-1 · C7H11NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 68-95-1
- Molecular Formula
- C7H11NO3
- Molecular Mass
- 157.17 g/mol
Identifiers
CAS Registry Number
68-95-1
SMILES
CC(=O)N1CCC[C@H]1C(=O)O
InChI Key
GNMSLDIYJOSUSW-LURJTMIESA-N
InChI
InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m0/s1
Names and Synonyms
- N-Acetyl-L-Proline Common Name
- L-Proline, 1-acetyl- Synonym
- Proline, 1-acetyl-, L- Synonym
- 1-Acetyl-L-proline Synonym
- 1-Acetylproline Synonym
- N-Acetylproline Synonym
- N-Acetyl-L-proline Synonym
- L-N-Acetylproline Synonym
- (S)-N-Acetylproline Synonym
- (S)-(-)-N-Acetylproline Synonym
- NSC 280718 Synonym
- (S)-1-Acetylpyrrolidine-2-carboxylic acid Synonym
- (2S)-1-Acetylpyrrolidine-2-carboxylic acid Synonym
- (S)-AcetyLproline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 157.17 g/mol | CAS Common Chemistry |
| 157.169 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1N(C(=O)C)CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GNMSLDIYJOSUSW-LURJTMIESA-N | CAS Common Chemistry |
| Melting Point | 106 °C | CAS Common Chemistry |
| Name | N-Acetyl-L-proline | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 57.61 Ų | RDKit |
| 57.38 Ų | chempirical lib | |
| LogP | 0.08190000000000003 | RDKit |
| 0.0819 | RDKit | |
| Molar Refractivity | 38.044799999999995 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 157.073893212 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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| 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 = 157.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H11NO3.
