(4S)-4-phenyl-3-propanoyl-1,3-oxazolidin-2-one

• ChemBase ID: 77306
• Molecular Formular: C12H13NO3
• Molecular Mass: 219.23652
• Monoisotopic Mass: 219.08954328
• SMILES: N1(C(=O)CC)[C@@H](c2ccccc2)COC1=O
• Canonical SMILES: CCC(=O)N1C(=O)OC[C@@H]1c1ccccc1
• InChI: InChI=1S/C12H13NO3/c1-2-11(14)13-10(8-16-12(13)15)9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3/t10-/m1/s1
• InChIKey: TYZVFKRBBHHHSX-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-4-phenyl-3-propanoyl-1,3-oxazolidin-2-one
• IUPAC Traditional name: (4S)-4-phenyl-3-propanoyl-1,3-oxazolidin-2-one
• Synonyms: (S)-4-Phenyl-3-propionyloxazolidin-2-one

Database IDs

• MDL Number: MFCD06658223
• PubChem SID: 162042179
• PubChem CID: 2755242

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1145382
• LogD (pH = 7.4): 2.1145382
• Log P: 2.1145382
• Molar Refractivity: 57.4928 cm^3
• Polarizability: 22.6353 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant