benzyl 3-cyano-4-oxopiperidine-1-carboxylate

• ChemBase ID: 61517
• Molecular Formular: C14H14N2O3
• Molecular Mass: 258.27256
• Monoisotopic Mass: 258.10044232
• SMILES: N1(CC(C(=O)CC1)C#N)C(=O)OCc1ccccc1
• Canonical SMILES: N#CC1CN(CCC1=O)C(=O)OCc1ccccc1
• InChI: InChI=1S/C14H14N2O3/c15-8-12-9-16(7-6-13(12)17)14(18)19-10-11-4-2-1-3-5-11/h1-5,12H,6-7,9-10H2
• InChIKey: DRZBPQWPPJBSBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 3-cyano-4-oxopiperidine-1-carboxylate
• IUPAC Traditional name: benzyl 3-cyano-4-oxopiperidine-1-carboxylate
• Synonyms: Benzyl 3-cyano-4-oxopiperidine-1-carboxylate

Database IDs

• CAS Number: 916423-53-5
• MDL Number: MFCD09258795
• PubChem SID: 162027258
• PubChem CID: 45026864

CALCULATED PROPERTIES

• Acid pKa: 10.8161955
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.536417
• LogD (pH = 7.4): 1.5362545
• Log P: 1.5364192
• Molar Refractivity: 68.2419 cm^3
• Polarizability: 26.17541 Å^3
• Polar Surface Area: 70.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false