ethyl 1-benzyl-4-cyanopiperidine-4-carboxylate

• ChemBase ID: 67079
• Molecular Formular: C16H20N2O2
• Molecular Mass: 272.3422
• Monoisotopic Mass: 272.15247789
• SMILES: N1(CCC(CC1)(C(=O)OCC)C#N)Cc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1ccccc1)C#N
• InChI: InChI=1S/C16H20N2O2/c1-2-20-15(19)16(13-17)8-10-18(11-9-16)12-14-6-4-3-5-7-14/h3-7H,2,8-12H2,1H3
• InChIKey: FPMGPVRBKDTWFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-benzyl-4-cyanopiperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-benzyl-4-cyanopiperidine-4-carboxylate
• Synonyms: Ethyl 1-benzyl-4-cyanopiperidine-4-carboxylate; 1-Benzyl-4-cyano-4-piperidinecarboxylic acid ethyl ester

Database IDs

• CAS Number: 123730-67-6
• MDL Number: MFCD09999241
• PubChem SID: 162032815
• PubChem CID: 14294357

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5044002
• LogD (pH = 7.4): 2.045315
• Log P: 2.296111
• Molar Refractivity: 77.6978 cm^3
• Polarizability: 30.144331 Å^3
• Polar Surface Area: 53.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%