benzyl N-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate

• ChemBase ID: 802517
• Molecular Formular: C17H16FNO3
• Molecular Mass: 301.3122432
• Monoisotopic Mass: 301.1114216
• SMILES: N(C(=O)OCc1ccccc1)[C@@H](C(=O)c1ccc(cc1)F)C
• Canonical SMILES: O=C(N[C@@H](C(=O)c1ccc(cc1)F)C)OCc1ccccc1
• InChI: InChI=1S/C17H16FNO3/c1-12(16(20)14-7-9-15(18)10-8-14)19-17(21)22-11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3,(H,19,21)/t12-/m1/s1
• InChIKey: OZDVOOPNPWTEPZ-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate
• IUPAC Traditional name: benzyl N-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate
• Synonyms: BENZYL [(1R)-2-(4-FLUOROPHENYL)-1-METHYL-2-OXOETHYL]CARBAMATE

CALCULATED PROPERTIES

• Acid pKa: 12.710328
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4808404
• LogD (pH = 7.4): 3.4808385
• Log P: 3.4808404
• Molar Refractivity: 80.2108 cm^3
• Polarizability: 30.752962 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%