(4R)-4-benzyl-3-(3-methylbutanoyl)-1,3-oxazolidin-2-one

• ChemBase ID: 173035
• Molecular Formular: C15H19NO3
• Molecular Mass: 261.31626
• Monoisotopic Mass: 261.13649347
• SMILES: C1(=O)OC[C@H](N1C(=O)CC(C)C)Cc1ccccc1
• Canonical SMILES: CC(CC(=O)N1C(=O)OC[C@H]1Cc1ccccc1)C
• InChI: InChI=1S/C15H19NO3/c1-11(2)8-14(17)16-13(10-19-15(16)18)9-12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3/t13-/m1/s1
• InChIKey: JHGXEUXQJIKZMY-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R)-4-benzyl-3-(3-methylbutanoyl)-1,3-oxazolidin-2-one
• IUPAC Traditional name: (4R)-4-benzyl-3-(3-methylbutanoyl)-1,3-oxazolidin-2-one
• Synonyms: 4R-Benzyl-3-(3-methylbutyryl)oxazolidin-2-one; (4R)-4-Benzyl-3-isovaleryloxazolidin-2-one; (4R)-3-(3-Methyl-1-oxobutyl)-4-(phenylmethyl)-2-oxazolidinone; (R)-3-(3-Methylbutanoyl)-4-benzyloxazolidin-2-one

Database IDs

• CAS Number: 145589-03-3
• PubChem SID: 164228945
• PubChem CID: 11391340

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1347873
• LogD (pH = 7.4): 3.1347873
• Log P: 3.1347873
• Molar Refractivity: 71.3974 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; Ethyl Acetate
• Apperance: White Solid

REFERENCES

• Boschke, R., et al.: Bioorg., Med., Chem., Lett., 7, 2735 (1997)
• Goeschke, R., et al.: J. Med. Chem., 50, 4818 (1997)