tert-butyl 4-cyano-4-methylpiperidine-1-carboxylate

• ChemBase ID: 248212
• Molecular Formular: C12H20N2O2
• Molecular Mass: 224.2994
• Monoisotopic Mass: 224.15247789
• SMILES: C(=O)(N1CCC(C#N)(CC1)C)OC(C)(C)C
• Canonical SMILES: N#CC1(C)CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H20N2O2/c1-11(2,3)16-10(15)14-7-5-12(4,9-13)6-8-14/h5-8H2,1-4H3
• InChIKey: VREJUXWEWOVHHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 530115-96-9
• MDL Number: MFCD11849789
• PubChem SID: 164304122
• PubChem CID: 46835621

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7773885
• LogD (pH = 7.4): 1.7773885
• Log P: 1.7773885
• Molar Refractivity: 61.5507 cm^3
• Polarizability: 23.862705 Å^3
• Polar Surface Area: 53.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.67

Product Information

• Purity: 95%; 95+%; 98%