methyl 2-(4-methyl-3-oxopiperazin-2-yl)acetate

• ChemBase ID: 50381
• Molecular Formular: C8H14N2O3
• Molecular Mass: 186.20836
• Monoisotopic Mass: 186.10044232
• SMILES: C1(=O)C(CC(=O)OC)NCCN1C
• Canonical SMILES: COC(=O)CC1NCCN(C1=O)C
• InChI: InChI=1S/C8H14N2O3/c1-10-4-3-9-6(8(10)12)5-7(11)13-2/h6,9H,3-5H2,1-2H3
• InChIKey: FFDKLVYNKNGVEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-methyl-3-oxopiperazin-2-yl)acetate
• IUPAC Traditional name: methyl 2-(4-methyl-3-oxopiperazin-2-yl)acetate
• Synonyms: Methyl 2-(4-methyl-3-oxo-2-piperazinyl)acetate

Database IDs

• MDL Number: MFCD13562965
• PubChem SID: 162055144
• PubChem CID: 45115672

CALCULATED PROPERTIES

• Acid pKa: 19.029919
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8933135
• LogD (pH = 7.4): -1.1958531
• Log P: -1.1731642
• Molar Refractivity: 45.723 cm^3
• Polarizability: 18.306417 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false