2-(3-benzyl-2-oxopiperazin-1-yl)acetic acid

• ChemBase ID: 802619
• Molecular Formular: C13H16N2O3
• Molecular Mass: 248.27774
• Monoisotopic Mass: 248.11609238
• SMILES: C(C(=O)O)N1C(=O)C(NCC1)Cc1ccccc1
• Canonical SMILES: OC(=O)CN1CCNC(C1=O)Cc1ccccc1
• InChI: InChI=1S/C13H16N2O3/c16-12(17)9-15-7-6-14-11(13(15)18)8-10-4-2-1-3-5-10/h1-5,11,14H,6-9H2,(H,16,17)
• InChIKey: UEFJTEWMKJOETB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-benzyl-2-oxopiperazin-1-yl)acetic acid
• IUPAC Traditional name: (3-benzyl-2-oxopiperazin-1-yl)acetic acid
• Synonyms: (3-BENZYL-2-OXO-PIPERAZIN-1-YL)-ACETIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.7022915
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9597176
• LogD (pH = 7.4): -2.4713953
• Log P: -1.9612356
• Molar Refractivity: 65.6221 cm^3
• Polarizability: 25.75505 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%