4-(2,2-dimethyl-3-oxo-decahydroquinoxalin-1-yl)-4-oxobutanoic acid

• ChemBase ID: 14962
• Molecular Formular: C14H22N2O4
• Molecular Mass: 282.33548
• Monoisotopic Mass: 282.15795719
• SMILES: C12N(C(C(=O)NC1CCCC2)(C)C)C(=O)CCC(=O)O
• Canonical SMILES: OC(=O)CCC(=O)N1C2CCCCC2NC(=O)C1(C)C
• InChI: InChI=1S/C14H22N2O4/c1-14(2)13(20)15-9-5-3-4-6-10(9)16(14)11(17)7-8-12(18)19/h9-10H,3-8H2,1-2H3,(H,15,20)(H,18,19)
• InChIKey: NIMOMOXLUIGLOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,2-dimethyl-3-oxo-decahydroquinoxalin-1-yl)-4-oxobutanoic acid
• IUPAC Traditional name: 4-(2,2-dimethyl-3-oxo-hexahydro-4H-quinoxalin-1-yl)-4-oxobutanoic acid
• Synonyms: 4-(2,2-Dimethyl-3-oxo-octahydro-quinoxalin-1-yl)-4-oxo-butyric acid

Database IDs

• MDL Number: MFCD05239101
• PubChem SID: 160978269
• PubChem CID: 3782774

CALCULATED PROPERTIES

• Acid pKa: 4.4669776
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.689019
• LogD (pH = 7.4): -2.454376
• Log P: 0.38111743
• Molar Refractivity: 71.2777 cm^3
• Polarizability: 28.077288 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false