(5S)-3-(2H-1,3-benzodioxol-5-yl)-5-(2-methylpropyl)imidazolidine-2,4-dione

• ChemBase ID: 204329
• Molecular Formular: C14H16N2O4
• Molecular Mass: 276.28784
• Monoisotopic Mass: 276.111007
• SMILES: N1(C(=O)N[C@H](C1=O)CC(C)C)c1cc2c(OCO2)cc1
• Canonical SMILES: CC(C[C@@H]1NC(=O)N(C1=O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C14H16N2O4/c1-8(2)5-10-13(17)16(14(18)15-10)9-3-4-11-12(6-9)20-7-19-11/h3-4,6,8,10H,5,7H2,1-2H3,(H,15,18)/t10-/m0/s1
• InChIKey: UDMIYUPMNUTDEM-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S)-3-(2H-1,3-benzodioxol-5-yl)-5-(2-methylpropyl)imidazolidine-2,4-dione
• IUPAC Traditional name: (5S)-3-(2H-1,3-benzodioxol-5-yl)-5-(2-methylpropyl)imidazolidine-2,4-dione

Database IDs

• PubChem SID: 164260239
• PubChem CID: 6571601

CALCULATED PROPERTIES

• Acid pKa: 13.381478
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8775219
• LogD (pH = 7.4): 1.8775215
• Log P: 1.8775219
• Molar Refractivity: 69.6548 cm^3
• Polarizability: 27.415154 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds