tert-butyl N-(2-cyano-1-phenylethyl)carbamate

• ChemBase ID: 236258
• Molecular Formular: C14H18N2O2
• Molecular Mass: 246.30492
• Monoisotopic Mass: 246.13682783
• SMILES: C(=O)(NC(c1ccccc1)CC#N)OC(C)(C)C
• Canonical SMILES: N#CCC(c1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H18N2O2/c1-14(2,3)18-13(17)16-12(9-10-15)11-7-5-4-6-8-11/h4-8,12H,9H2,1-3H3,(H,16,17)
• InChIKey: SRJNUIQSUXHIRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(2-cyano-1-phenylethyl)carbamate
• IUPAC Traditional name: tert-butyl N-(2-cyano-1-phenylethyl)carbamate
• Synonyms: tert-butyl N-(2-cyano-1-phenylethyl)carbamate

Database IDs

• MDL Number: MFCD22369812
• PubChem SID: 164292168
• PubChem CID: 14413388

CALCULATED PROPERTIES

• Acid pKa: 12.041972
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4238236
• LogD (pH = 7.4): 2.4238148
• Log P: 2.4238236
• Molar Refractivity: 68.8379 cm^3
• Polarizability: 26.800106 Å^3
• Polar Surface Area: 62.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 2.283

Product Information

• Purity: 95%