tert-butyl 3-cyano-4-oxopiperidine-1-carboxylate

• ChemBase ID: 67210
• Molecular Formular: C11H16N2O3
• Molecular Mass: 224.25634
• Monoisotopic Mass: 224.11609238
• SMILES: N1(CC(C(=O)CC1)C#N)C(=O)OC(C)(C)C
• Canonical SMILES: N#CC1CN(CCC1=O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H16N2O3/c1-11(2,3)16-10(15)13-5-4-9(14)8(6-12)7-13/h8H,4-5,7H2,1-3H3
• InChIKey: VPFTZTMJPFIRAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-cyano-4-oxopiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-cyano-4-oxopiperidine-1-carboxylate
• Synonyms: tert-Butyl 3-cyano-4-oxopiperidine-1-carboxylate; 3-Cyano-4-oxo-piperidine-1-carboxylic acid tert-butyl ester

Database IDs

• CAS Number: 914988-10-6
• MDL Number: MFCD11109814
• PubChem SID: 162032946
• PubChem CID: 42609283

CALCULATED PROPERTIES

• Acid pKa: 10.816194
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.86590356
• LogD (pH = 7.4): 0.8657411
• Log P: 0.86590564
• Molar Refractivity: 57.4349 cm^3
• Polarizability: 22.150177 Å^3
• Polar Surface Area: 70.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%