tert-butyl N-(1-cyanoethyl)carbamate

• ChemBase ID: 241808
• Molecular Formular: C8H14N2O2
• Molecular Mass: 170.20896
• Monoisotopic Mass: 170.1055277
• SMILES: C(=O)(NC(C#N)C)OC(C)(C)C
• Canonical SMILES: CC(NC(=O)OC(C)(C)C)C#N
• InChI: InChI=1S/C8H14N2O2/c1-6(5-9)10-7(11)12-8(2,3)4/h6H,1-4H3,(H,10,11)
• InChIKey: RPKPFOKNXKRFTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12792276
• PubChem SID: 164297718
• PubChem CID: 545846

CALCULATED PROPERTIES

• Acid pKa: 9.429321
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9712897
• LogD (pH = 7.4): 0.96775705
• Log P: 0.97133493
• Molar Refractivity: 44.3496 cm^3
• Polarizability: 17.248987 Å^3
• Polar Surface Area: 62.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96°C
• Hydrophobicity(logP): 0.75

Product Information

• Purity: 95%