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

• ChemBase ID: 21581
• Molecular Formular: C9H16N2O4
• Molecular Mass: 216.23434
• Monoisotopic Mass: 216.111007
• SMILES: C1(=O)C(CC(=O)OCCOC)NCCN1
• Canonical SMILES: COCCOC(=O)CC1NCCNC1=O
• InChI: InChI=1S/C9H16N2O4/c1-14-4-5-15-8(12)6-7-9(13)11-3-2-10-7/h7,10H,2-6H2,1H3,(H,11,13)
• InChIKey: UQHWDKLFNYFSLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06662523
• PubChem SID: 160984888
• PubChem CID: 4779116

CALCULATED PROPERTIES

• Acid pKa: 13.992337
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1437843
• LogD (pH = 7.4): -1.4652666
• Log P: -1.4438158
• Molar Refractivity: 51.8698 cm^3
• Polarizability: 20.87607 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false