(4S)-4-benzyl-3-[(2R)-2-(2H3)methylbutanoyl]-1,3-oxazolidin-2-one

• ChemBase ID: 173443
• Molecular Formular: C15H19NO3
• Molecular Mass: 261.31626
• Monoisotopic Mass: 261.13649347
• SMILES: O1C[C@@H](N(C1=O)C(=O)[C@@H](CC)C)Cc1ccccc1
• Canonical SMILES: CC[C@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)C
• InChI: InChI=1S/C15H19NO3/c1-3-11(2)14(17)16-13(10-19-15(16)18)9-12-7-5-4-6-8-12/h4-8,11,13H,3,9-10H2,1-2H3/t11-,13+/m1/s1
• InChIKey: IDJHFWFQTXWYQU-YPMHNXCESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-4-benzyl-3-[(2R)-2-(^2H₃)methylbutanoyl]-1,3-oxazolidin-2-one
• IUPAC Traditional name: (4S)-4-benzyl-3-[(2R)-2-(^2H₃)methylbutanoyl]-1,3-oxazolidin-2-one
• Synonyms: (4S)-3-[(2S)-2-(Methyl-d3)-1-oxobutyl]-4-(phenylmethyl)-2-oxazolidinone; N-[2-(S)-Methyl-d3-butyryl]-4-(S)-phenylmethyl-2-oxazolidinone

Database IDs

• CAS Number: 1073232-99-1
• PubChem SID: 164229353
• PubChem CID: 71750250

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3907545
• LogD (pH = 7.4): 3.3907545
• Log P: 3.3907545
• Molar Refractivity: 71.4233 cm^3
• Polarizability: 28.149403 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Oil