ethyl 1-(cyanomethyl)piperidine-3-carboxylate

• ChemBase ID: 34294
• Molecular Formular: C10H16N2O2
• Molecular Mass: 196.24624
• Monoisotopic Mass: 196.12117776
• SMILES: C1CN(CC(C1)C(=O)OCC)CC#N
• Canonical SMILES: CCOC(=O)C1CCCN(C1)CC#N
• InChI: InChI=1S/C10H16N2O2/c1-2-14-10(13)9-4-3-6-12(8-9)7-5-11/h9H,2-4,6-8H2,1H3
• InChIKey: JWAIADWIXLFQJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(cyanomethyl)piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-(cyanomethyl)piperidine-3-carboxylate
• Synonyms: Ethyl 1-(cyanomethyl)piperidine-3-carboxylate

Database IDs

• CAS Number: 946702-02-9
• MDL Number: MFCD09947881
• PubChem SID: 160997601
• PubChem CID: 17604948

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.3434053
• LogD (pH = 7.4): 0.45617673
• Log P: 0.45782176
• Molar Refractivity: 52.7976 cm^3
• Polarizability: 20.572672 Å^3
• Polar Surface Area: 53.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false