benzyl N-[(1R)-1-[methoxy(methyl)carbamoyl]ethyl]carbamate

• ChemBase ID: 802528
• Molecular Formular: C13H18N2O4
• Molecular Mass: 266.29302
• Monoisotopic Mass: 266.12665707
• SMILES: N(C(=O)OCc1ccccc1)[C@@H](C(=O)N(C)OC)C
• Canonical SMILES: CON(C(=O)[C@H](NC(=O)OCc1ccccc1)C)C
• InChI: InChI=1S/C13H18N2O4/c1-10(12(16)15(2)18-3)14-13(17)19-9-11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3,(H,14,17)/t10-/m1/s1
• InChIKey: JJWLCBIYQXRMNO-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-[(1R)-1-[methoxy(methyl)carbamoyl]ethyl]carbamate
• IUPAC Traditional name: benzyl N-[(1R)-1-[methoxy(methyl)carbamoyl]ethyl]carbamate
• Synonyms: BENZYL ((1R)-2-[METHOXY(METHYL)AMINO]-1-METHYL-2-OXOETHYL)CARBAMATE

CALCULATED PROPERTIES

• Acid pKa: 13.488607
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.375412
• LogD (pH = 7.4): 1.3754116
• Log P: 1.375412
• Molar Refractivity: 69.1431 cm^3
• Polarizability: 27.060404 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%