tert-butyl N-(2-cyanoethyl)-N-methylcarbamate

• ChemBase ID: 242966
• Molecular Formular: C9H16N2O2
• Molecular Mass: 184.23554
• Monoisotopic Mass: 184.12117776
• SMILES: C(=O)(OC(C)(C)C)N(CCC#N)C
• Canonical SMILES: CN(C(=O)OC(C)(C)C)CCC#N
• InChI: InChI=1S/C9H16N2O2/c1-9(2,3)13-8(12)11(4)7-5-6-10/h5,7H2,1-4H3
• InChIKey: KCQYOLSGKPTZIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(2-cyanoethyl)-N-methylcarbamate
• IUPAC Traditional name: tert-butyl N-(2-cyanoethyl)-N-methylcarbamate
• Synonyms: tert-butyl N-(2-cyanoethyl)-N-methylcarbamate

Database IDs

• MDL Number: MFCD09909493
• PubChem SID: 164298876
• PubChem CID: 20155843

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8632595
• LogD (pH = 7.4): 0.8632595
• Log P: 0.8632595
• Molar Refractivity: 49.4518 cm^3
• Polarizability: 19.079424 Å^3
• Polar Surface Area: 53.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.424

Product Information

• Purity: 95%