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

• ChemBase ID: 802515
• Molecular Formular: C18H19NO4
• Molecular Mass: 313.34776
• Monoisotopic Mass: 313.13140809
• SMILES: N(C(=O)OCc1ccccc1)[C@H](C(=O)c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)C(=O)[C@@H](NC(=O)OCc1ccccc1)C
• InChI: InChI=1S/C18H19NO4/c1-13(17(20)15-8-10-16(22-2)11-9-15)19-18(21)23-12-14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3,(H,19,21)/t13-/m0/s1
• InChIKey: XRXVMVIRXCCXRE-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 13.330102
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1804674
• LogD (pH = 7.4): 3.180467
• Log P: 3.1804674
• Molar Refractivity: 86.4576 cm^3
• Polarizability: 33.59648 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%