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

• ChemBase ID: 50382
• Molecular Formular: C9H16N2O3
• Molecular Mass: 200.23494
• Monoisotopic Mass: 200.11609238
• SMILES: C1(=O)C(CC(=O)OC)NCCN1CC
• Canonical SMILES: CCN1CCNC(C1=O)CC(=O)OC
• InChI: InChI=1S/C9H16N2O3/c1-3-11-5-4-10-7(9(11)13)6-8(12)14-2/h7,10H,3-6H2,1-2H3
• InChIKey: RZIYGZCMYSAVLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13562966
• PubChem SID: 162055145
• PubChem CID: 45094575

CALCULATED PROPERTIES

• Acid pKa: 19.002048
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5357585
• LogD (pH = 7.4): -0.8389981
• Log P: -0.81635624
• Molar Refractivity: 50.4716 cm^3
• Polarizability: 20.132935 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false