tert-butyl N-(cyanomethyl)-N-methylcarbamate

• ChemBase ID: 268018
• Molecular Formular: C8H14N2O2
• Molecular Mass: 170.20896
• Monoisotopic Mass: 170.1055277
• SMILES: C(=O)(OC(C)(C)C)N(CC#N)C
• Canonical SMILES: CN(C(=O)OC(C)(C)C)CC#N
• InChI: InChI=1S/C8H14N2O2/c1-8(2,3)12-7(11)10(4)6-5-9/h6H2,1-4H3
• InChIKey: AXNPHDXTYKKHSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06658361
• PubChem SID: 164323928
• PubChem CID: 10654719

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.62624675
• LogD (pH = 7.4): 0.62624675
• Log P: 0.62624675
• Molar Refractivity: 44.7524 cm^3
• Polarizability: 17.248987 Å^3
• Polar Surface Area: 53.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.088

Product Information

• Purity: 95%