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Molecule
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
Identifiers
CAS Registry Number
33996-33-7
SMILES
CC(=O)N1C[C@H](O)C[C@H]1C(=O)O
InChI Key
BAPRUDZDYCKSOQ-RITPCOANSA-N
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
Names and Synonyms
- Oxaceprol Synonym
- L-Proline, 1-acetyl-4-hydroxy-, (4R)- Synonym
- L-Proline, 1-acetyl-4-hydroxy-, trans- Synonym
- Proline, 1-acetyl-4-hydroxy-, L- Synonym
- (4R)-1-Acetyl-4-hydroxy-L-proline Synonym
- N-Acetylhydroxyproline Synonym
- N-Acetyl-4-hydroxy-L-proline Synonym
- N-Acetyl-L-hydroxyproline Synonym
- N-Acetyl-4-hydroxyproline Synonym
- Oxaceprol Synonym
- (R)-N-Acetyl-4-hydroxy-L-proline Synonym
- N-Acetyl-trans-4-hydroxy-L-proline Synonym
- AHP 200 Synonym
- CO 61 Synonym
- Jonctum Synonym
- trans-N-Acetyl-4-hydroxy-L-proline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 173.17 g/mol | CAS Common Chemistry |
| 173.16799999999998 g/mol | RDKit | |
| 173.168 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 |
| 77.61 Ų | chempirical lib | |
| LogP | -0.9473 | RDKit |
| Molar Refractivity | 39.4346 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 173.068807832 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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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 = 173.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H11NO4.
