2-(3-benzyl-5-oxopiperazin-1-yl)acetic acid

• ChemBase ID: 802678
• Molecular Formular: C13H16N2O3
• Molecular Mass: 248.27774
• Monoisotopic Mass: 248.11609238
• SMILES: C(C(=O)O)N1CC(NC(=O)C1)Cc1ccccc1
• Canonical SMILES: OC(=O)CN1CC(NC(=O)C1)Cc1ccccc1
• InChI: InChI=1S/C13H16N2O3/c16-12-8-15(9-13(17)18)7-11(14-12)6-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,14,16)(H,17,18)
• InChIKey: ZIXYJNINLVDZQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-benzyl-5-oxopiperazin-1-yl)acetic acid
• IUPAC Traditional name: (3-benzyl-5-oxopiperazin-1-yl)acetic acid
• Synonyms: (3-BENZYL-5-OXO-PIPERAZIN-1-YL)-ACETIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.17943
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2105749
• LogD (pH = 7.4): -2.5528018
• Log P: -1.0667144
• Molar Refractivity: 65.945 cm^3
• Polarizability: 25.75511 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%