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N-Acetyl-L-Proline
CAS: 68-95-1 | C7H11NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
68-95-1
Molecular Formula:
C7H11NO3
Molecular Mass:
157.17 g/mol
Names and Synonyms:
N-Acetyl-L-Proline
L-Proline, 1-acetyl-
Proline, 1-acetyl-, L-
1-Acetyl-L-proline
1-Acetylproline
N-Acetylproline
N-Acetyl-L-proline
L-N-Acetylproline
(S)-N-Acetylproline
(S)-(-)-N-Acetylproline
NSC 280718
(S)-1-Acetylpyrrolidine-2-carboxylic acid
(2S)-1-Acetylpyrrolidine-2-carboxylic acid
(S)-AcetyLproline
Identifiers:
SMILES:
CC(=O)N1CCC[C@H]1C(=O)O
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
Key Properties
Melting Point
106 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 157.17 g/mol | CAS Common Chemistry |
| 157.169 g/mol | RDKit | |
| 157.073893212 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 |
| LogP | 0.08190000000000003 | RDKit |
| Molar Refractivity | 38.044799999999995 | RDKit |
