1-benzyl 3-methyl 6-methylpiperidine-1,3-dicarboxylate

• ChemBase ID: 65942
• Molecular Formular: C16H21NO4
• Molecular Mass: 291.34224
• Monoisotopic Mass: 291.14705816
• SMILES: C1(CN(C(CC1)C)C(=O)OCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)C1CCC(N(C1)C(=O)OCc1ccccc1)C
• InChI: InChI=1S/C16H21NO4/c1-12-8-9-14(15(18)20-2)10-17(12)16(19)21-11-13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3
• InChIKey: IJRRKWFHSQQJIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl 3-methyl 6-methylpiperidine-1,3-dicarboxylate
• IUPAC Traditional name: 1-benzyl 3-methyl 6-methylpiperidine-1,3-dicarboxylate
• Synonyms: 1-Benzyl 3-methyl 6-methylpiperidine-1,3-dicarboxylate

Database IDs

• MDL Number: MFCD21648273
• PubChem SID: 162031681
• PubChem CID: 58504447

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5523152
• LogD (pH = 7.4): 2.5523152
• Log P: 2.5523152
• Molar Refractivity: 77.9113 cm^3
• Polarizability: 30.693327 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%