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Molecule
Phenylmethyl (4S)-4-(1-Methylethyl)-2,5-Dioxo-3-Oxazolidinecarboxylate
CAS: 158257-41-1 · C14H15NO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 158257-41-1
- Molecular Formula
- C14H15NO5
- Molecular Mass
- 277.28 g/mol
Identifiers
CAS Registry Number
158257-41-1
SMILES
CC(C)[C@H]1C(=O)OC(=O)N1C(=O)OCc1ccccc1
InChI Key
PBXWOGVKYLPBQY-NSHDSACASA-N
InChI
InChI=1S/C14H15NO5/c1-9(2)11-12(16)20-14(18)15(11)13(17)19-8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t11-/m0/s1
Names and Synonyms
- Phenylmethyl (4S)-4-(1-Methylethyl)-2,5-Dioxo-3-Oxazolidinecarboxylate Synonym
- 3-Oxazolidinecarboxylic acid, 4-(1-methylethyl)-2,5-dioxo-, phenylmethyl ester, (4S)- Synonym
- 3-Oxazolidinecarboxylic acid, 4-(1-methylethyl)-2,5-dioxo-, phenylmethyl ester, (S)- Synonym
- Phenylmethyl (4S)-4-(1-methylethyl)-2,5-dioxo-3-oxazolidinecarboxylate Synonym
- (S)-3-(Benzyloxycarbonyl)-4-isopropyl-2,5-oxazolidinedione Synonym
- (S)-Benzyl 4-isopropyl-2,5-dioxooxazolidine-3-carboxylate Synonym
- 3-Oxazolidinecarboxylic acid 4-(1-methylethyl)-2,5-dioxo-, phenylmethyl ester (4S)- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 277.28 g/mol | CAS Common Chemistry |
| 277.27599999999995 g/mol | RDKit | |
| 277.276 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(=O)C(N1C(=O)OCC=2C=CC=CC2)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H15NO5/c1-9(2)11-12(16)20-14(18)15(11)13(17)19-8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t11-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PBXWOGVKYLPBQY-NSHDSACASA-N | CAS Common Chemistry |
| Name | Phenylmethyl (4S)-4-(1-methylethyl)-2,5-dioxo-3-oxazolidinecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 72.91000000000001 Ų | RDKit |
| 72.91 Ų | RDKit | |
| 72.68 Ų | chempirical lib | |
| LogP | 2.3266 | RDKit |
| Molar Refractivity | 68.58000000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3571 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 277.09502258000003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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.
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MW = 277.28 g/mol. Edit any field — others recompute live.
