benzyl 2-(3-oxopiperazin-2-yl)acetate

• ChemBase ID: 21538
• Molecular Formular: C13H16N2O3
• Molecular Mass: 248.27774
• Monoisotopic Mass: 248.11609238
• SMILES: C1(=O)C(CC(=O)OCc2ccccc2)NCCN1
• Canonical SMILES: O=C(CC1NCCNC1=O)OCc1ccccc1
• InChI: InChI=1S/C13H16N2O3/c16-12(8-11-13(17)15-7-6-14-11)18-9-10-4-2-1-3-5-10/h1-5,11,14H,6-9H2,(H,15,17)
• InChIKey: CTQHHKCTNDZTQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 2-(3-oxopiperazin-2-yl)acetate
• IUPAC Traditional name: benzyl 2-(3-oxopiperazin-2-yl)acetate
• Synonyms: Benzyl 2-(3-oxo-2-piperazinyl)acetate

Database IDs

• MDL Number: MFCD05666693
• PubChem SID: 160984845
• PubChem CID: 2983626

CALCULATED PROPERTIES

• Acid pKa: 14.008953
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.37232918
• LogD (pH = 7.4): 0.3061834
• Log P: 0.32763284
• Molar Refractivity: 65.4389 cm^3
• Polarizability: 25.999342 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false