ethyl 2-(1,4-dimethyl-3-oxopiperazin-2-yl)acetate

• ChemBase ID: 86126
• Molecular Formular: C10H18N2O3
• Molecular Mass: 214.26152
• Monoisotopic Mass: 214.13174245
• SMILES: N1(C(=O)C(N(C)CC1)CC(=O)OCC)C
• Canonical SMILES: CCOC(=O)CC1N(C)CCN(C1=O)C
• InChI: InChI=1S/C10H18N2O3/c1-4-15-9(13)7-8-10(14)12(3)6-5-11(8)2/h8H,4-7H2,1-3H3
• InChIKey: WEMYXEXUJVSRTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(1,4-dimethyl-3-oxopiperazin-2-yl)acetate
• IUPAC Traditional name: ethyl 2-(1,4-dimethyl-3-oxopiperazin-2-yl)acetate
• Synonyms: ethyl 2-(1,4-dimethyl-3-oxo-2-piperazinyl)acetate

Database IDs

• CAS Number: 175205-86-4
• MDL Number: MFCD00178772
• PubChem SID: 162073242
• PubChem CID: 2797698

CALCULATED PROPERTIES

• Acid pKa: 18.944914
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.2110941
• LogD (pH = 7.4): -0.45983368
• Log P: -0.4333083
• Molar Refractivity: 55.7663 cm^3
• Polarizability: 21.962282 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true