ethyl 1-(2-cyanoethyl)piperidine-4-carboxylate

• ChemBase ID: 54125
• Molecular Formular: C11H18N2O2
• Molecular Mass: 210.27282
• Monoisotopic Mass: 210.13682783
• SMILES: C(N1CCC(CC1)C(=O)OCC)CC#N
• Canonical SMILES: CCOC(=O)C1CCN(CC1)CCC#N
• InChI: InChI=1S/C11H18N2O2/c1-2-15-11(14)10-4-8-13(9-5-10)7-3-6-12/h10H,2-5,7-9H2,1H3
• InChIKey: SMRXXAYKLVVIGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(2-cyanoethyl)piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-(2-cyanoethyl)piperidine-4-carboxylate
• Synonyms: Ethyl 1-(2-cyanoethyl)isonipecotate

Database IDs

• MDL Number: MFCD10695713
• PubChem SID: 162058888
• PubChem CID: 43084552

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.23163019
• LogD (pH = 7.4): 0.5129125
• Log P: 0.538927
• Molar Refractivity: 57.651 cm^3
• Polarizability: 22.40784 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+%