propan-2-yl carbamate

• ChemBase ID: 180159
• Molecular Formular: C4H9NO2
• Molecular Mass: 103.11976
• Monoisotopic Mass: 103.06332853
• SMILES: C(=O)(OC(C)C)N
• Canonical SMILES: CC(OC(=O)N)C
• InChI: InChI=1S/C4H9NO2/c1-3(2)7-4(5)6/h3H,1-2H3,(H2,5,6)
• InChIKey: OVPLZYJGTGDFNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl carbamate
• IUPAC Traditional name: isopropyl carbamate
• Synonyms: Carbamic acid isopropyl ester

Database IDs

• CAS Number: 1746-77-6
• PubChem SID: 164236069
• PubChem CID: 15628

CALCULATED PROPERTIES

• Acid pKa: 15.638506
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.36238578
• LogD (pH = 7.4): 0.36238578
• Log P: 0.36238578
• Molar Refractivity: 25.2569 cm^3
• Polarizability: 10.050503 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true