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

• ChemBase ID: 21585
• Molecular Formular: C11H20N2O3
• Molecular Mass: 228.2881
• Monoisotopic Mass: 228.14739251
• SMILES: C1(=O)C(CC(=O)OCCCCC)NCCN1
• Canonical SMILES: CCCCCOC(=O)CC1NCCNC1=O
• InChI: InChI=1S/C11H20N2O3/c1-2-3-4-7-16-10(14)8-9-11(15)13-6-5-12-9/h9,12H,2-8H2,1H3,(H,13,15)
• InChIKey: XUGUYYKMUXRLGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08081802
• PubChem SID: 160984892
• PubChem CID: 16641233

CALCULATED PROPERTIES

• Acid pKa: 14.078612
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.3283414
• LogD (pH = 7.4): 0.35017797
• Log P: 0.37162742
• Molar Refractivity: 59.3009 cm^3
• Polarizability: 23.793913 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false