tert-butyl N-(2-cyano-2-methylethyl)carbamate

• ChemBase ID: 241762
• Molecular Formular: C9H16N2O2
• Molecular Mass: 184.23554
• Monoisotopic Mass: 184.12117776
• SMILES: C(=O)(NCC(C#N)C)OC(C)(C)C
• Canonical SMILES: CC(C#N)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C9H16N2O2/c1-7(5-10)6-11-8(12)13-9(2,3)4/h7H,6H2,1-4H3,(H,11,12)
• InChIKey: WSUKSIUVTGLCTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16833881
• PubChem SID: 164297672
• PubChem CID: 45092391

CALCULATED PROPERTIES

• Log P: 1.1825697
• Molar Refractivity: 49.1296 cm^3
• Polarizability: 19.079424 Å^3
• Polar Surface Area: 62.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 12.888792
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1825697
• LogD (pH = 7.4): 1.1825684

PROPERTIES

Physical Property

• Melting Point: 77 - 79°C
• Hydrophobicity(logP): 1.096

Product Information

• Purity: 95%