2-(4-benzyl-2,3-dioxopiperazin-1-yl)acetic acid

• ChemBase ID: 123744
• Molecular Formular: C13H14N2O4
• Molecular Mass: 262.26126
• Monoisotopic Mass: 262.09535694
• SMILES: C1(=O)C(=O)N(Cc2ccccc2)CCN1CC(=O)O
• Canonical SMILES: OC(=O)CN1CCN(C(=O)C1=O)Cc1ccccc1
• InChI: InChI=1S/C13H14N2O4/c16-11(17)9-15-7-6-14(12(18)13(15)19)8-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,16,17)
• InChIKey: TXTMIOAHVBYUKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-benzyl-2,3-dioxopiperazin-1-yl)acetic acid
• IUPAC Traditional name: (4-benzyl-2,3-dioxopiperazin-1-yl)acetic acid
• Synonyms: 2-(4-benzyl-2,3-dioxopiperazin-1-yl)acetic acid

Database IDs

• PubChem SID: 162218097
• PubChem CID: 21061908

CALCULATED PROPERTIES

• Acid pKa: 3.6299837
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8184259
• LogD (pH = 7.4): -3.2843409
• Log P: 0.04799895
• Molar Refractivity: 66.398 cm^3
• Polarizability: 25.497715 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true