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

• ChemBase ID: 802654
• Molecular Formular: C13H16N2O3
• Molecular Mass: 248.27774
• Monoisotopic Mass: 248.11609238
• SMILES: C(C(=O)O)N1C(=O)CNC(C1)Cc1ccccc1
• Canonical SMILES: OC(=O)CN1CC(NCC1=O)Cc1ccccc1
• InChI: InChI=1S/C13H16N2O3/c16-12-7-14-11(8-15(12)9-13(17)18)6-10-4-2-1-3-5-10/h1-5,11,14H,6-9H2,(H,17,18)
• InChIKey: LZVSIOIYDLGHLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 3.7029624
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1108453
• LogD (pH = 7.4): -2.6268642
• Log P: -2.1121984
• Molar Refractivity: 65.547 cm^3
• Polarizability: 25.755112 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%