tert-butyl 4-cyano-4-(4-hydroxypiperidin-1-yl)piperidine-1-carboxylate

• ChemBase ID: 800780
• Molecular Formular: C16H27N3O3
• Molecular Mass: 309.40388
• Monoisotopic Mass: 309.20524174
• SMILES: C1(CCN(CC1)C1(CCN(CC1)C(=O)OC(C)(C)C)C#N)O
• Canonical SMILES: N#CC1(CCN(CC1)C(=O)OC(C)(C)C)N1CCC(CC1)O
• InChI: InChI=1S/C16H27N3O3/c1-15(2,3)22-14(21)18-10-6-16(12-17,7-11-18)19-8-4-13(20)5-9-19/h13,20H,4-11H2,1-3H3
• InChIKey: SAXCOPHNOZELEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-cyano-4-(4-hydroxypiperidin-1-yl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-cyano-4-(4-hydroxypiperidin-1-yl)piperidine-1-carboxylate
• Synonyms: tert-butyl 4'-cyano-4-hydroxy-1,4'- bipiperidine-1'-carboxylate

Database IDs

• CAS Number: 501446-66-8

CALCULATED PROPERTIES

• Acid pKa: 15.179138
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.024003206
• LogD (pH = 7.4): 0.19559965
• Log P: 0.19925962
• Molar Refractivity: 83.9676 cm^3
• Polarizability: 32.66046 Å^3
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: .97