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

• ChemBase ID: 271210
• Molecular Formular: C10H18N2O2
• Molecular Mass: 198.26212
• Monoisotopic Mass: 198.13682783
• SMILES: C(=O)(NC(C#N)C(C)C)OC(C)(C)C
• Canonical SMILES: N#CC(C(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C10H18N2O2/c1-7(2)8(6-11)12-9(13)14-10(3,4)5/h7-8H,1-5H3,(H,12,13)
• InChIKey: HWOVCNHAYAEVSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00961556
• PubChem SID: 164327120
• PubChem CID: 3504292

CALCULATED PROPERTIES

• Acid pKa: 9.600911
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8587997
• LogD (pH = 7.4): 1.856416
• Log P: 1.8588302
• Molar Refractivity: 53.3452 cm^3
• Polarizability: 20.912321 Å^3
• Polar Surface Area: 62.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73 - 75°C
• Hydrophobicity(logP): 1.678

Product Information

• Purity: 95%