4-(carbamoyloxy)-3-methylpentan-2-yl carbamate

• ChemBase ID: 128850
• Molecular Formular: C8H16N2O4
• Molecular Mass: 204.22364
• Monoisotopic Mass: 204.111007
• SMILES: O=C(OC(C(C(OC(=O)N)C)C)C)N
• Canonical SMILES: CC(C(OC(=O)N)C)C(OC(=O)N)C
• InChI: InChI=1S/C8H16N2O4/c1-4(5(2)13-7(9)11)6(3)14-8(10)12/h4-6H,1-3H3,(H2,9,11)(H2,10,12)
• InChIKey: XAIVVICFVUFHEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(carbamoyloxy)-3-methylpentan-2-yl carbamate
• IUPAC Traditional name: pentabamate
• Synonyms: Pentabamate

Database IDs

• CAS Number: 5667-70-9
• PubChem SID: 162223154
• PubChem CID: 3047822
• Chemspider ID: 2310134
• Unique Ingredient Identifier: 8871ZB4UGC
• Wikipedia Title: Pentabamate

CALCULATED PROPERTIES

• Acid pKa: 15.081893
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.37891403
• LogD (pH = 7.4): 0.37891403
• Log P: 0.37891403
• Molar Refractivity: 48.3294 cm^3
• Polarizability: 19.39728 Å^3
• Polar Surface Area: 104.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true