benzyl N-[(2R)-1-(3-methoxyphenyl)-1-oxopropan-2-yl]carbamate

• ChemBase ID: 802513
• Molecular Formular: C18H19NO4
• Molecular Mass: 313.34776
• Monoisotopic Mass: 313.13140809
• SMILES: N(C(=O)OCc1ccccc1)[C@@H](C(=O)c1cc(ccc1)OC)C
• Canonical SMILES: COc1cccc(c1)C(=O)[C@H](NC(=O)OCc1ccccc1)C
• InChI: InChI=1S/C18H19NO4/c1-13(17(20)15-9-6-10-16(11-15)22-2)19-18(21)23-12-14-7-4-3-5-8-14/h3-11,13H,12H2,1-2H3,(H,19,21)/t13-/m1/s1
• InChIKey: KMLKPSVWOYONOI-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 13.334198
• 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: 33.597065 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%