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

• ChemBase ID: 23636
• Molecular Formular: C8H14N2O3
• Molecular Mass: 186.20836
• Monoisotopic Mass: 186.10044232
• SMILES: C1(C(=O)NCCN1)(CC(=O)OC)C
• Canonical SMILES: COC(=O)CC1(C)NCCNC1=O
• InChI: InChI=1S/C8H14N2O3/c1-8(5-6(11)13-2)7(12)9-3-4-10-8/h10H,3-5H2,1-2H3,(H,9,12)
• InChIKey: VPMAVZLWTGPNJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09464870
• PubChem SID: 160986943
• PubChem CID: 13885559

CALCULATED PROPERTIES

• Acid pKa: 14.017105
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7482967
• LogD (pH = 7.4): -0.9911039
• Log P: -0.9640744
• Molar Refractivity: 45.5396 cm^3
• Polarizability: 18.306417 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false