tert-butyl 4-(4-cyanocyclohexyl)piperidine-1-carboxylate

• ChemBase ID: 289152
• Molecular Formular: C17H28N2O2
• Molecular Mass: 292.41642
• Monoisotopic Mass: 292.21507815
• SMILES: O=C(N1CCC(C2CCC(C#N)CC2)CC1)OC(C)(C)C
• Canonical SMILES: N#CC1CCC(CC1)C1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H28N2O2/c1-17(2,3)21-16(20)19-10-8-15(9-11-19)14-6-4-13(12-18)5-7-14/h13-15H,4-11H2,1-3H3
• InChIKey: QOCOQICNCWFZCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(4-cyanocyclohexyl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(4-cyanocyclohexyl)piperidine-1-carboxylate
• Synonyms: tert-Butyl 4-(4-cyanocyclohexyl)piperidine-1-carboxylate

Database IDs

• CAS Number: 162997-33-3
• PubChem SID: 180674683
• PubChem CID: 57345862

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.109961
• LogD (pH = 7.4): 3.109961
• Log P: 3.109961
• Molar Refractivity: 82.7487 cm^3
• Polarizability: 32.32804 Å^3
• Polar Surface Area: 53.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%