2-methylpropyl carbamate

• ChemBase ID: 111796
• Molecular Formular: C5H11NO2
• Molecular Mass: 117.14634
• Monoisotopic Mass: 117.0789786
• SMILES: CC(C)COC(=O)N
• Canonical SMILES: CC(COC(=O)N)C
• InChI: InChI=1S/C5H11NO2/c1-4(2)3-8-5(6)7/h4H,3H2,1-2H3,(H2,6,7)
• InChIKey: BRUZQRBVNRKLJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpropyl carbamate
• IUPAC Traditional name: O-isobutyl carbamate
• Synonyms: ISOBUTYL CARBAMATE

Database IDs

• CAS Number: 543-28-2
• PubChem SID: 162096887
• PubChem CID: 10973

CALCULATED PROPERTIES

• Acid pKa: 15.774333
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.83330595
• LogD (pH = 7.4): 0.833306
• Log P: 0.83330595
• Molar Refractivity: 29.8337 cm^3
• Polarizability: 11.874916 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05221055

MP Biomedicals Rare Chemical collection