tert-butyl N-(cyanomethyl)-N-ethylcarbamate

• ChemBase ID: 268664
• Molecular Formular: C9H16N2O2
• Molecular Mass: 184.23554
• Monoisotopic Mass: 184.12117776
• SMILES: C(=O)(OC(C)(C)C)N(CC#N)CC
• Canonical SMILES: N#CCN(C(=O)OC(C)(C)C)CC
• InChI: InChI=1S/C9H16N2O2/c1-5-11(7-6-10)8(12)13-9(2,3)4/h5,7H2,1-4H3
• InChIKey: WDQGZBBATDSQEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09953055
• PubChem SID: 164324574
• PubChem CID: 47003388

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9830547
• LogD (pH = 7.4): 0.9830547
• Log P: 0.9830547
• Molar Refractivity: 49.501 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): 1.617

Product Information

• Purity: 95%