ethyl 2-[(2R,4S)-3-benzoyl-4-methyl-5-oxo-2-phenyl-1,3-oxazolidin-4-yl]acetate

• ChemBase ID: 160955
• Molecular Formular: C21H21NO5
• Molecular Mass: 367.39514
• Monoisotopic Mass: 367.14197278
• SMILES: O1C(=O)[C@@](N([C@H]1c1ccccc1)C(=O)c1ccccc1)(CC(=O)OCC)C
• Canonical SMILES: CCOC(=O)C[C@@]1(C)C(=O)O[C@@H](N1C(=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H21NO5/c1-3-26-17(23)14-21(2)20(25)27-19(16-12-8-5-9-13-16)22(21)18(24)15-10-6-4-7-11-15/h4-13,19H,3,14H2,1-2H3/t19-,21+/m1/s1
• InChIKey: PZJIKKSTYYIFPV-CTNGQTDRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(2R,4S)-3-benzoyl-4-methyl-5-oxo-2-phenyl-1,3-oxazolidin-4-yl]acetate
• IUPAC Traditional name: ethyl 2-[(2R,4S)-3-benzoyl-4-methyl-5-oxo-2-phenyl-1,3-oxazolidin-4-yl]acetate
• Synonyms: (2R-trans)-3-Benzoyl-4-methyl-5-oxo-2-phenyl-4-oxazolidineacetic Acid Ethyl Ester; (2R,4S)-3-Benzoyl-4-ethoxylcarbonylmethyl-4-methyl-5-oxazolidinone

Database IDs

• CAS Number: 113806-36-3
• PubChem SID: 162255090
• PubChem CID: 11969759

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.636362
• LogD (pH = 7.4): 3.636362
• Log P: 3.636362
• Molar Refractivity: 97.925 cm^3
• Polarizability: 38.29951 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White Solid