methyl 2-[benzyl(2-oxopropyl)amino]acetate

• ChemBase ID: 801323
• Molecular Formular: C13H17NO3
• Molecular Mass: 235.27898
• Monoisotopic Mass: 235.12084341
• SMILES: O(C(=O)CN(CC(=O)C)Cc1ccccc1)C
• Canonical SMILES: COC(=O)CN(Cc1ccccc1)CC(=O)C
• InChI: InChI=1S/C13H17NO3/c1-11(15)8-14(10-13(16)17-2)9-12-6-4-3-5-7-12/h3-7H,8-10H2,1-2H3
• InChIKey: NQHQCXQRRYAQKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[benzyl(2-oxopropyl)amino]acetate
• IUPAC Traditional name: methyl 2-[benzyl(2-oxopropyl)amino]acetate
• Synonyms: METHYL [BENZYL(2-OXOPROPYL)AMINO]ACETATE

CALCULATED PROPERTIES

• Acid pKa: 18.678473
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2744774
• LogD (pH = 7.4): 1.3451492
• Log P: 1.3461288
• Molar Refractivity: 65.0901 cm^3
• Polarizability: 25.580359 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%