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

• ChemBase ID: 208290
• Molecular Formular: C13H14N2O4
• Molecular Mass: 262.26126
• Monoisotopic Mass: 262.09535694
• SMILES: N1(C(=O)N[C@H](C1=O)C(C)C)c1cc2c(OCO2)cc1
• Canonical SMILES: CC([C@@H]1NC(=O)N(C1=O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C13H14N2O4/c1-7(2)11-12(16)15(13(17)14-11)8-3-4-9-10(5-8)19-6-18-9/h3-5,7,11H,6H2,1-2H3,(H,14,17)/t11-/m0/s1
• InChIKey: SLNNLQRODBPOPN-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264200
• PubChem CID: 6573180

CALCULATED PROPERTIES

• Acid pKa: 13.806477
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5109069
• LogD (pH = 7.4): 1.5109068
• Log P: 1.5109069
• Molar Refractivity: 64.9768 cm^3
• Polarizability: 25.586943 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds