tert-butyl N-[cyano(phenyl)methyl]carbamate

• ChemBase ID: 813124
• Molecular Formular: C13H16N2O2
• Molecular Mass: 232.27834
• Monoisotopic Mass: 232.12117776
• SMILES: N(C(=O)OC(C)(C)C)C(c1ccccc1)C#N
• Canonical SMILES: N#CC(c1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H16N2O2/c1-13(2,3)17-12(16)15-11(9-14)10-7-5-4-6-8-10/h4-8,11H,1-3H3,(H,15,16)
• InChIKey: UWMFDFGRVUUNOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[cyano(phenyl)methyl]carbamate
• IUPAC Traditional name: tert-butyl N-[cyano(phenyl)methyl]carbamate
• Synonyms: TERT-BUTYL N-[CYANO(PHENYL)METHYL]CARBAMATE

CALCULATED PROPERTIES

• Acid pKa: 9.305948
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.33894
• LogD (pH = 7.4): 2.3342547
• Log P: 2.339
• Molar Refractivity: 64.2136 cm^3
• Polarizability: 24.958729 Å^3
• Polar Surface Area: 62.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%