benzyl N-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]carbamate

• ChemBase ID: 806711
• Molecular Formular: C18H19NO3
• Molecular Mass: 297.34836
• Monoisotopic Mass: 297.13649347
• SMILES: N(C(=O)OCc1ccccc1)[C@H](C(=O)c1ccc(cc1)C)C
• Canonical SMILES: O=C(N[C@H](C(=O)c1ccc(cc1)C)C)OCc1ccccc1
• InChI: InChI=1S/C18H19NO3/c1-13-8-10-16(11-9-13)17(20)14(2)19-18(21)22-12-15-6-4-3-5-7-15/h3-11,14H,12H2,1-2H3,(H,19,21)/t14-/m0/s1
• InChIKey: BMVVWSGDVNTASW-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]carbamate
• IUPAC Traditional name: benzyl N-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]carbamate
• Synonyms: BENZYL [(1S)-1-METHYL-2-(4-METHYLPHENYL)-2-OXOETHYL]CARBAMATE

CALCULATED PROPERTIES

• Acid pKa: 13.592847
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8515599
• LogD (pH = 7.4): 3.8515596
• Log P: 3.8515599
• Molar Refractivity: 85.0356 cm^3
• Polarizability: 32.84044 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%