1-benzyl 3-methyl piperidine-1,3-dicarboxylate

• ChemBase ID: 287459
• Molecular Formular: C15H19NO4
• Molecular Mass: 277.31566
• Monoisotopic Mass: 277.13140809
• SMILES: O=C(C1CN(C(=O)OCc2ccccc2)CCC1)OC
• Canonical SMILES: COC(=O)C1CCCN(C1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C15H19NO4/c1-19-14(17)13-8-5-9-16(10-13)15(18)20-11-12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-11H2,1H3
• InChIKey: BMBZPWAQRLLZBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl 3-methyl piperidine-1,3-dicarboxylate
• IUPAC Traditional name: 1-benzyl 3-methyl piperidine-1,3-dicarboxylate
• Synonyms: Methyl N-Cbz-piperidine-3-carboxylate

Database IDs

• CAS Number: 174543-74-9
• PubChem SID: 180672990
• PubChem CID: 45489848

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1357403
• LogD (pH = 7.4): 2.1357403
• Log P: 2.1357403
• Molar Refractivity: 73.4925 cm^3
• Polarizability: 28.857788 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%