tert-butyl N-(1-cyano-1-ethylpropyl)carbamate

• ChemBase ID: 266692
• Molecular Formular: C11H20N2O2
• Molecular Mass: 212.2887
• Monoisotopic Mass: 212.15247789
• SMILES: C(=O)(NC(C#N)(CC)CC)OC(C)(C)C
• Canonical SMILES: CCC(NC(=O)OC(C)(C)C)(C#N)CC
• InChI: InChI=1S/C11H20N2O2/c1-6-11(7-2,8-12)13-9(14)15-10(3,4)5/h6-7H2,1-5H3,(H,13,14)
• InChIKey: BNJFJTONSZBXDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12792982
• PubChem SID: 164322602
• PubChem CID: 47002795

CALCULATED PROPERTIES

• Acid pKa: 9.618005
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4491162
• LogD (pH = 7.4): 2.4468243
• Log P: 2.4491456
• Molar Refractivity: 58.1109 cm^3
• Polarizability: 22.747168 Å^3
• Polar Surface Area: 62.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100°C
• Hydrophobicity(logP): 2.117

Product Information

• Purity: 95%