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

• ChemBase ID: 802523
• Molecular Formular: C18H16N2O3
• Molecular Mass: 308.33124
• Monoisotopic Mass: 308.11609238
• SMILES: N(C(=O)OCc1ccccc1)[C@H](C(=O)c1ccc(cc1)C#N)C
• Canonical SMILES: N#Cc1ccc(cc1)C(=O)[C@@H](NC(=O)OCc1ccccc1)C
• InChI: InChI=1S/C18H16N2O3/c1-13(17(21)16-9-7-14(11-19)8-10-16)20-18(22)23-12-15-5-3-2-4-6-15/h2-10,13H,12H2,1H3,(H,20,22)/t13-/m0/s1
• InChIKey: FFXXLGPKZQZNRI-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 12.401692
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1942348
• LogD (pH = 7.4): 3.194231
• Log P: 3.1942348
• Molar Refractivity: 85.716 cm^3
• Polarizability: 32.90837 Å^3
• Polar Surface Area: 79.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%