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

• ChemBase ID: 272847
• Molecular Formular: C10H18N2O2
• Molecular Mass: 198.26212
• Monoisotopic Mass: 198.13682783
• SMILES: C(=O)(N(CC(C#N)C)C)OC(C)(C)C
• Canonical SMILES: CC(CN(C(=O)OC(C)(C)C)C)C#N
• InChI: InChI=1S/C10H18N2O2/c1-8(6-11)7-12(5)9(13)14-10(2,3)4/h8H,7H2,1-5H3
• InChIKey: MKVQVDKMCLEPPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16050258
• PubChem SID: 164328757
• PubChem CID: 54592676

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4062458
• LogD (pH = 7.4): 1.4062458
• Log P: 1.4062458
• Molar Refractivity: 54.0263 cm^3
• Polarizability: 20.912321 Å^3
• Polar Surface Area: 53.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.733

Product Information

• Purity: 95%