tert-butyl 4-cyano-4-(pyridin-2-yl)piperidine-1-carboxylate

• ChemBase ID: 798223
• Molecular Formular: C16H21N3O2
• Molecular Mass: 287.35684
• Monoisotopic Mass: 287.16337693
• SMILES: C1(CCN(CC1)C(=O)OC(C)(C)C)(c1ncccc1)C#N
• Canonical SMILES: N#CC1(CCN(CC1)C(=O)OC(C)(C)C)c1ccccn1
• InChI: InChI=1S/C16H21N3O2/c1-15(2,3)21-14(20)19-10-7-16(12-17,8-11-19)13-6-4-5-9-18-13/h4-6,9H,7-8,10-11H2,1-3H3
• InChIKey: OUILGYJQVAMETA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-cyano-4-(pyridin-2-yl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-cyano-4-(pyridin-2-yl)piperidine-1-carboxylate
• Synonyms: TERT-BUTYL 4-CYANO-4-(PYRIDIN-2-YL)PIPERIDINE-1-CARBOXYLATE

Database IDs

• CAS Number: 167263-04-9

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0671687
• LogD (pH = 7.4): 2.0792143
• Log P: 2.0793703
• Molar Refractivity: 79.1168 cm^3
• Polarizability: 30.705757 Å^3
• Polar Surface Area: 66.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%