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

• ChemBase ID: 21580
• Molecular Formular: C10H18N2O3
• Molecular Mass: 214.26152
• Monoisotopic Mass: 214.13174245
• SMILES: C1(=O)C(CC(=O)OCCCC)NCCN1
• Canonical SMILES: CCCCOC(=O)CC1NCCNC1=O
• InChI: InChI=1S/C10H18N2O3/c1-2-3-6-15-9(13)7-8-10(14)12-5-4-11-8/h8,11H,2-7H2,1H3,(H,12,14)
• InChIKey: PMBWQDCICUWYHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02942036
• PubChem SID: 160984887
• PubChem CID: 3308359

CALCULATED PROPERTIES

• Acid pKa: 14.232625
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7729099
• LogD (pH = 7.4): -0.0943894
• Log P: -0.07294125
• Molar Refractivity: 54.6999 cm^3
• Polarizability: 21.962282 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