2,3-dimethyl-2-({[(propan-2-yl)carbamoyl]oxy}methyl)pentyl carbamate

• ChemBase ID: 128610
• Molecular Formular: C13H26N2O4
• Molecular Mass: 274.35654
• Monoisotopic Mass: 274.18925732
• SMILES: O=C(OCC(COC(=O)NC(C)C)(C)C(C)CC)N
• Canonical SMILES: CCC(C(COC(=O)N)(COC(=O)NC(C)C)C)C
• InChI: InChI=1S/C13H26N2O4/c1-6-10(4)13(5,7-18-11(14)16)8-19-12(17)15-9(2)3/h9-10H,6-8H2,1-5H3,(H2,14,16)(H,15,17)
• InChIKey: CBDPCXYQNVDTMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethyl-2-({[(propan-2-yl)carbamoyl]oxy}methyl)pentyl carbamate
• IUPAC Traditional name: 2-{[(isopropylcarbamoyl)oxy]methyl}-2,3-dimethylpentyl carbamate
• Synonyms: Nisobamate

Database IDs

• CAS Number: 25269-04-9
• PubChem SID: 162222917
• PubChem CID: 31767
• Chemspider ID: 29460
• Unique Ingredient Identifier: 47OD817EW2
• Wikipedia Title: Nisobamate

CALCULATED PROPERTIES

• Acid pKa: 15.11902
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.2113311
• LogD (pH = 7.4): 2.2113311
• Log P: 2.2113311
• Molar Refractivity: 71.6494 cm^3
• Polarizability: 28.524864 Å^3
• Polar Surface Area: 90.65 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true