benzyl 2-cyanopiperidine-1-carboxylate

• ChemBase ID: 289656
• Molecular Formular: C14H16N2O2
• Molecular Mass: 244.28904
• Monoisotopic Mass: 244.12117776
• SMILES: O=C(N1C(C#N)CCCC1)OCc1ccccc1
• Canonical SMILES: N#CC1CCCCN1C(=O)OCc1ccccc1
• InChI: InChI=1S/C14H16N2O2/c15-10-13-8-4-5-9-16(13)14(17)18-11-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-9,11H2
• InChIKey: NENRYYPPHIHDHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 2-cyanopiperidine-1-carboxylate
• IUPAC Traditional name: benzyl 2-cyanopiperidine-1-carboxylate
• Synonyms: Benzyl 2-cyanopiperidine-1-carboxylate

Database IDs

• CAS Number: 1017788-63-4
• PubChem SID: 180675187
• PubChem CID: 45072643

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3590827
• LogD (pH = 7.4): 2.3590827
• Log P: 2.3590827
• Molar Refractivity: 67.4467 cm^3
• Polarizability: 26.074074 Å^3
• Polar Surface Area: 53.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%