methyl 2-(2-oxopiperazin-1-yl)acetate

• ChemBase ID: 307111
• Molecular Formular: C7H12N2O3
• Molecular Mass: 172.18178
• Monoisotopic Mass: 172.08479225
• SMILES: N1(C(=O)CNCC1)CC(=O)OC
• Canonical SMILES: COC(=O)CN1CCNCC1=O
• InChI: InChI=1S/C7H12N2O3/c1-12-7(11)5-9-3-2-8-4-6(9)10/h8H,2-5H2,1H3
• InChIKey: LJAOZMNASRCCNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2-oxopiperazin-1-yl)acetate
• IUPAC Traditional name: methyl 2-(2-oxopiperazin-1-yl)acetate
• Synonyms: methyl (2-oxo-1-piperazinyl)acetate; methyl (2-oxopiperazin-1-yl)acetate

Database IDs

• CAS Number: 32705-79-6
• MDL Number: MFCD08691531

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.1765342
• LogD (pH = 7.4): -1.7827417
• Log P: -1.6221333
• Molar Refractivity: 41.2783 cm^3
• Polarizability: 16.48347 Å^3
• Polar Surface Area: 58.64 Å^2