2-[(carbamoyloxy)methyl]-2,3-dimethylpentyl carbamate

• ChemBase ID: 244593
• Molecular Formular: C10H20N2O4
• Molecular Mass: 232.2768
• Monoisotopic Mass: 232.14230713
• SMILES: C(=O)(OCC(COC(=O)N)(C(CC)C)C)N
• Canonical SMILES: CCC(C(COC(=O)N)(COC(=O)N)C)C
• InChI: InChI=1S/C10H20N2O4/c1-4-7(2)10(3,5-15-8(11)13)6-16-9(12)14/h7H,4-6H2,1-3H3,(H2,11,13)(H2,12,14)
• InChIKey: LEROTMJVBFSIMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(carbamoyloxy)methyl]-2,3-dimethylpentyl carbamate
• IUPAC Traditional name: mebutamate
• Synonyms: 2-[(carbamoyloxy)methyl]-2,3-dimethylpentyl carbamate

Database IDs

• MDL Number: MFCD00025464
• PubChem SID: 164300503
• PubChem CID: 6151

CALCULATED PROPERTIES

• Acid pKa: 15.242204
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.214272
• LogD (pH = 7.4): 1.214272
• Log P: 1.214272
• Molar Refractivity: 57.5853 cm^3
• Polarizability: 23.040113 Å^3
• Polar Surface Area: 104.64 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.314

Product Information

• Purity: 95%