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

• ChemBase ID: 21846
• Molecular Formular: C10H18N2O3
• Molecular Mass: 214.26152
• Monoisotopic Mass: 214.13174245
• SMILES: C1(=O)C(CC(=O)OC(CC)C)NCCN1
• Canonical SMILES: CC(OC(=O)CC1NCCNC1=O)CC
• InChI: InChI=1S/C10H18N2O3/c1-3-7(2)15-9(13)6-8-10(14)12-5-4-11-8/h7-8,11H,3-6H2,1-2H3,(H,12,14)
• InChIKey: YMTCHBJQWTUIGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butan-2-yl 2-(3-oxopiperazin-2-yl)acetate
• IUPAC Traditional name: sec-butyl 2-(3-oxopiperazin-2-yl)acetate
• Synonyms: sec-Butyl 2-(3-oxo-2-piperazinyl)acetate

Database IDs

• MDL Number: MFCD08097447
• PubChem SID: 160985153
• PubChem CID: 16641255

CALCULATED PROPERTIES

• Acid pKa: 14.232625
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8008973
• LogD (pH = 7.4): -0.12238266
• Log P: -0.10093489
• Molar Refractivity: 54.5177 cm^3
• Polarizability: 21.962282 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