N-{[3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl}acetamide

• ChemBase ID: 798741
• Molecular Formular: C12H13FN2O3
• Molecular Mass: 252.2416232
• Monoisotopic Mass: 252.09102051
• SMILES: CC(=O)NCC1OC(=O)N(C1)c1cc(ccc1)F
• Canonical SMILES: CC(=O)NCC1OC(=O)N(C1)c1cccc(c1)F
• InChI: InChI=1S/C12H13FN2O3/c1-8(16)14-6-11-7-15(12(17)18-11)10-4-2-3-9(13)5-10/h2-5,11H,6-7H2,1H3,(H,14,16)
• InChIKey: RUKDAFXYNGLEBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl}acetamide
• IUPAC Traditional name: N-{[3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl}acetamide
• Synonyms: (s)-n-((3-(3-fluorophenyl)-2-oxo-5-oxazolidinyl)methyl)acetamide

Database IDs

• CAS Number: 139071-79-7

CALCULATED PROPERTIES

• Acid pKa: 14.505053
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7471202
• LogD (pH = 7.4): 0.7471202
• Log P: 0.74712026
• Molar Refractivity: 60.9717 cm^3
• Polarizability: 23.529102 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%