5-oxo-5-(3-oxopiperazin-1-yl)pentanoic acid

• ChemBase ID: 59696
• Molecular Formular: C9H14N2O4
• Molecular Mass: 214.21846
• Monoisotopic Mass: 214.09535694
• SMILES: N1(C(=O)CCCC(=O)O)CC(=O)NCC1
• Canonical SMILES: OC(=O)CCCC(=O)N1CCNC(=O)C1
• InChI: InChI=1S/C9H14N2O4/c12-7-6-11(5-4-10-7)8(13)2-1-3-9(14)15/h1-6H2,(H,10,12)(H,14,15)
• InChIKey: OTMZYGMITILGKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo-5-(3-oxopiperazin-1-yl)pentanoic acid
• IUPAC Traditional name: 5-oxo-5-(3-oxopiperazin-1-yl)pentanoic acid
• Synonyms: 5-Oxo-5-(3-oxopiperazin-1-yl)pentanoic acid

Database IDs

• MDL Number: MFCD09045202
• PubChem SID: 162064459
• PubChem CID: 16772873

CALCULATED PROPERTIES

• Acid pKa: 4.2572284
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.8549967
• LogD (pH = 7.4): -4.5840287
• Log P: -1.590313
• Molar Refractivity: 50.5881 cm^3
• Polarizability: 19.678495 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false