2-methylbutan-2-yl N-(3-isocyanatopropyl)carbamate

• ChemBase ID: 800633
• Molecular Formular: C10H18N2O3
• Molecular Mass: 214.26152
• Monoisotopic Mass: 214.13174245
• SMILES: N(C(=O)OC(CC)(C)C)CCCN=C=O
• Canonical SMILES: CCC(OC(=O)NCCCN=C=O)(C)C
• InChI: InChI=1S/C10H18N2O3/c1-4-10(2,3)15-9(14)12-7-5-6-11-8-13/h4-7H2,1-3H3,(H,12,14)
• InChIKey: PSNMCUDBVHOKPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylbutan-2-yl N-(3-isocyanatopropyl)carbamate
• IUPAC Traditional name: 2-methylbutan-2-yl N-(3-isocyanatopropyl)carbamate
• Synonyms: 1,1-DIMETHYLPROPYL 3-ISOCYANATOPROPYLCARBAMATE

CALCULATED PROPERTIES

• Acid pKa: 15.033918
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2349762
• LogD (pH = 7.4): 1.2349762
• Log P: 1.2349762
• Molar Refractivity: 55.5504 cm^3
• Polarizability: 21.601753 Å^3
• Polar Surface Area: 67.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%