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

• ChemBase ID: 241714
• Molecular Formular: C10H16N2O2
• Molecular Mass: 196.24624
• Monoisotopic Mass: 196.12117776
• SMILES: N#CCCN1CCC(C(=O)OC)CC1
• Canonical SMILES: COC(=O)C1CCN(CC1)CCC#N
• InChI: InChI=1S/C10H16N2O2/c1-14-10(13)9-3-7-12(8-4-9)6-2-5-11/h9H,2-4,6-8H2,1H3
• InChIKey: OFAZMLKXFXBXJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(2-cyanoethyl)piperidine-4-carboxylate
• IUPAC Traditional name: methyl 1-(2-cyanoethyl)piperidine-4-carboxylate
• Synonyms: methyl 1-(2-cyanoethyl)piperidine-4-carboxylate

Database IDs

• MDL Number: MFCD09947042
• PubChem SID: 164297624
• PubChem CID: 24707505

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.5884383
• LogD (pH = 7.4): 0.15610455
• Log P: 0.18211907
• Molar Refractivity: 52.9024 cm^3
• Polarizability: 20.572672 Å^3
• Polar Surface Area: 53.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.181

Product Information

• Purity: 95%