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

• ChemBase ID: 14828
• Molecular Formular: C10H16N2O4
• Molecular Mass: 228.24504
• Monoisotopic Mass: 228.111007
• SMILES: N1(C(C(=O)NCC1)(C)C)C(=O)CCC(=O)O
• Canonical SMILES: OC(=O)CCC(=O)N1CCNC(=O)C1(C)C
• InChI: InChI=1S/C10H16N2O4/c1-10(2)9(16)11-5-6-12(10)7(13)3-4-8(14)15/h3-6H2,1-2H3,(H,11,16)(H,14,15)
• InChIKey: WECARCQDMIODCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,2-dimethyl-3-oxopiperazin-1-yl)-4-oxobutanoic acid
• IUPAC Traditional name: 4-(2,2-dimethyl-3-oxopiperazin-1-yl)-4-oxobutanoic acid
• Synonyms: 4-(2,2-Dimethyl-3-oxo-piperazin-1-yl)-4-oxo-butyric acid

Database IDs

• MDL Number: MFCD04035546
• PubChem SID: 160978135
• PubChem CID: 1089068

CALCULATED PROPERTIES

• Acid pKa: 4.334206
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.22595
• LogD (pH = 7.4): -3.9711795
• Log P: -1.0333515
• Molar Refractivity: 55.1943 cm^3
• Polarizability: 21.493929 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