benzyl N-[(2R)-1-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamate

• ChemBase ID: 802511
• Molecular Formular: C17H15F2NO3
• Molecular Mass: 319.3027064
• Monoisotopic Mass: 319.10199979
• SMILES: N(C(=O)OCc1ccccc1)[C@@H](C(=O)c1cc(cc(c1)F)F)C
• Canonical SMILES: O=C(N[C@@H](C(=O)c1cc(F)cc(c1)F)C)OCc1ccccc1
• InChI: InChI=1S/C17H15F2NO3/c1-11(16(21)13-7-14(18)9-15(19)8-13)20-17(22)23-10-12-5-3-2-4-6-12/h2-9,11H,10H2,1H3,(H,20,22)/t11-/m1/s1
• InChIKey: KIEQYMWYMPYJHB-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-[(2R)-1-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamate
• IUPAC Traditional name: benzyl N-[(2R)-1-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamate
• Synonyms: BENZYL [(1R)-2-(3,5-DIFLUOROPHENYL)-1-METHYL-2-OXOETHYL]CARBAMATE

CALCULATED PROPERTIES

• Acid pKa: 12.004752
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6235423
• LogD (pH = 7.4): 3.623533
• Log P: 3.6235425
• Molar Refractivity: 80.4272 cm^3
• Polarizability: 30.486965 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%