(4S)-4-benzyl-3-[2-(4-methoxyphenyl)acetyl]-1,3-oxazolidin-2-one

• ChemBase ID: 161576
• Molecular Formular: C19H19NO4
• Molecular Mass: 325.35846
• Monoisotopic Mass: 325.13140809
• SMILES: c1c(ccc(c1)CC(=O)N1[C@H](COC1=O)Cc1ccccc1)OC
• Canonical SMILES: COc1ccc(cc1)CC(=O)N1[C@H](COC1=O)Cc1ccccc1
• InChI: InChI=1S/C19H19NO4/c1-23-17-9-7-15(8-10-17)12-18(21)20-16(13-24-19(20)22)11-14-5-3-2-4-6-14/h2-10,16H,11-13H2,1H3/t16-/m0/s1
• InChIKey: TZQSEGYIJAOXAW-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-4-benzyl-3-[2-(4-methoxyphenyl)acetyl]-1,3-oxazolidin-2-one
• IUPAC Traditional name: (4S)-4-benzyl-3-[2-(4-methoxyphenyl)acetyl]-1,3-oxazolidin-2-one
• Synonyms: (4S)-3-[2-(4-Methoxyphenyl)acetyl]-4-(phenylmethyl)-2-oxazolidinone; (S)-3-[(4-methoxyphenyl)acetyl]-4-(phenylmethyl)-2-oxazolidinone; 3-[1-Oxo-2-(4-methoxyphenyl)ethyl]-4(S)-(phenylmethyl)-2-oxazolidinone; (S)-4-Benzyl-3-[2-(4-methoxyphenyl)acetyl]-2-oxazolidinone

Database IDs

• CAS Number: 143589-97-3
• PubChem SID: 162255711
• PubChem CID: 10758405

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.379332
• LogD (pH = 7.4): 3.379332
• Log P: 3.379332
• Molar Refractivity: 88.806 cm^3
• Polarizability: 34.73426 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: Yellow Solid
• Melting Point: 84-85°C