tert-butyl 4-cyano-4-hydroxypiperidine-1-carboxylate

• ChemBase ID: 288828
• Molecular Formular: C11H18N2O3
• Molecular Mass: 226.27222
• Monoisotopic Mass: 226.13174245
• SMILES: OC1(C#N)CCN(C(=O)OC(C)(C)C)CC1
• Canonical SMILES: N#CC1(O)CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H18N2O3/c1-10(2,3)16-9(14)13-6-4-11(15,8-12)5-7-13/h15H,4-7H2,1-3H3
• InChIKey: WWAGFFFOCPKWFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-cyano-4-hydroxypiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-cyano-4-hydroxypiperidine-1-carboxylate
• Synonyms: 1-Boc-4-cyano-4-hydroxypiperidine

Database IDs

• CAS Number: 908140-15-8
• PubChem SID: 180674359
• PubChem CID: 53399262

CALCULATED PROPERTIES

• Acid pKa: 12.143149
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.1724534
• LogD (pH = 7.4): 0.17244567
• Log P: 0.17245351
• Molar Refractivity: 58.5165 cm^3
• Polarizability: 22.68871 Å^3
• Polar Surface Area: 73.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%