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Oxaceprol
CAS: 33996-33-7 | C7H11NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
33996-33-7
Molecular Formula:
C7H11NO4
Molecular Mass:
173.17 g/mol
Names and Synonyms:
Oxaceprol
L-Proline, 1-acetyl-4-hydroxy-, (4R)-
L-Proline, 1-acetyl-4-hydroxy-, trans-
Proline, 1-acetyl-4-hydroxy-, L-
(4R)-1-Acetyl-4-hydroxy-L-proline
N-Acetylhydroxyproline
N-Acetyl-4-hydroxy-L-proline
N-Acetyl-L-hydroxyproline
N-Acetyl-4-hydroxyproline
Oxaceprol
(R)-N-Acetyl-4-hydroxy-L-proline
N-Acetyl-trans-4-hydroxy-L-proline
AHP 200
CO 61
Jonctum
trans-N-Acetyl-4-hydroxy-L-proline
Identifiers:
SMILES:
CC(=O)N1C[C@H](O)C[C@H]1C(=O)O
InChI:
InChI=1S/C7H11NO4/c1-4(9)8-3-5(10)2-6(8)7(11)12/h5-6,10H,2-3H2,1H3,(H,11,12)/t5-,6+/m1/s1
Key Properties
Melting Point
132 °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 | 173.17 g/mol | CAS Common Chemistry |
| 173.16799999999998 g/mol | RDKit | |
| 173.068807832 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1N(C(=O)C)CC(O)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H11NO4/c1-4(9)8-3-5(10)2-6(8)7(11)12/h5-6,10H,2-3H2,1H3,(H,11,12)/t5-,6+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BAPRUDZDYCKSOQ-RITPCOANSA-N | CAS Common Chemistry |
| Melting Point | 132 °C | CAS Common Chemistry |
| Name | Oxaceprol | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 77.84 Ų | RDKit |
| LogP | -0.9473 | RDKit |
| Molar Refractivity | 39.4346 | RDKit |
