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

• ChemBase ID: 21586
• Molecular Formular: C11H20N2O3
• Molecular Mass: 228.2881
• Monoisotopic Mass: 228.14739251
• SMILES: C1(=O)C(CC(=O)OCCC(C)C)NCCN1
• Canonical SMILES: CC(CCOC(=O)CC1NCCNC1=O)C
• InChI: InChI=1S/C11H20N2O3/c1-8(2)3-6-16-10(14)7-9-11(15)13-5-4-12-9/h8-9,12H,3-7H2,1-2H3,(H,13,15)
• InChIKey: OUOFXRBOCHZNSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08700370
• PubChem SID: 160984893
• PubChem CID: 16641234

CALCULATED PROPERTIES

• Acid pKa: 14.298567
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.48589072
• LogD (pH = 7.4): 0.1926304
• Log P: 0.21407785
• Molar Refractivity: 59.2485 cm^3
• Polarizability: 23.793913 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false