tert-butyl N-[(4-cyanophenyl)methyl]carbamate

• ChemBase ID: 239357
• Molecular Formular: C13H16N2O2
• Molecular Mass: 232.27834
• Monoisotopic Mass: 232.12117776
• SMILES: C(=O)(NCc1ccc(C#N)cc1)OC(C)(C)C
• Canonical SMILES: N#Cc1ccc(cc1)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H16N2O2/c1-13(2,3)17-12(16)15-9-11-6-4-10(8-14)5-7-11/h4-7H,9H2,1-3H3,(H,15,16)
• InChIKey: NCGBJBDHEYDWEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(4-cyanophenyl)methyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(4-cyanophenyl)methyl]carbamate
• Synonyms: tert-butyl N-[(4-cyanophenyl)methyl]carbamate

Database IDs

• MDL Number: MFCD08436197
• PubChem SID: 164295267
• PubChem CID: 10799583

CALCULATED PROPERTIES

• Acid pKa: 13.447872
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.447208
• LogD (pH = 7.4): 2.4472075
• Log P: 2.447208
• Molar Refractivity: 65.126 cm^3
• Polarizability: 25.104843 Å^3
• Polar Surface Area: 62.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.28

Product Information

• Purity: 95%