benzyl 3-cyanoazetidine-1-carboxylate

• ChemBase ID: 288058
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: N#CC1CN(C(=O)OCc2ccccc2)C1
• Canonical SMILES: N#CC1CN(C1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C12H12N2O2/c13-6-11-7-14(8-11)12(15)16-9-10-4-2-1-3-5-10/h1-5,11H,7-9H2
• InChIKey: OWGOVPJMOBRPON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 3-cyanoazetidine-1-carboxylate
• IUPAC Traditional name: benzyl 3-cyanoazetidine-1-carboxylate
• Synonyms: 1-Cbz-3-Cyanoazetidine

Database IDs

• CAS Number: 288851-42-3
• PubChem SID: 180673589
• PubChem CID: 45072501

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3145652
• LogD (pH = 7.4): 1.3145652
• Log P: 1.3145652
• Molar Refractivity: 58.3467 cm^3
• Polarizability: 22.39944 Å^3
• Polar Surface Area: 53.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%