1-benzyl 2-methyl 4-(methylamino)piperidine-1,2-dicarboxylate

• ChemBase ID: 811190
• Molecular Formular: C16H22N2O4
• Molecular Mass: 306.35688
• Monoisotopic Mass: 306.15795719
• SMILES: C1(CCN(C(C1)C(=O)OC)C(=O)OCc1ccccc1)NC
• Canonical SMILES: CNC1CCN(C(C1)C(=O)OC)C(=O)OCc1ccccc1
• InChI: InChI=1S/C16H22N2O4/c1-17-13-8-9-18(14(10-13)15(19)21-2)16(20)22-11-12-6-4-3-5-7-12/h3-7,13-14,17H,8-11H2,1-2H3
• InChIKey: BGXMDTSDUZOVKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl 2-methyl 4-(methylamino)piperidine-1,2-dicarboxylate
• IUPAC Traditional name: 1-benzyl 2-methyl 4-(methylamino)piperidine-1,2-dicarboxylate
• Synonyms: 4-METHYLAMINO-PIPERIDINE-1,2-DICARBOXYLIC ACID 1-BENZYL ESTER 2-METHYL ESTER

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9566792
• LogD (pH = 7.4): -1.0186915
• Log P: 1.2404199
• Molar Refractivity: 81.2509 cm^3
• Polarizability: 32.222527 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%