ethyl 2-[(2S)-3-oxopiperazin-2-yl]acetate

• ChemBase ID: 118936
• Molecular Formular: C8H14N2O3
• Molecular Mass: 186.20836
• Monoisotopic Mass: 186.10044232
• SMILES: C1(=O)[C@H](CC(=O)OCC)NCCN1
• Canonical SMILES: CCOC(=O)C[C@@H]1NCCNC1=O
• InChI: InChI=1S/C8H14N2O3/c1-2-13-7(11)5-6-8(12)10-4-3-9-6/h6,9H,2-5H2,1H3,(H,10,12)/t6-/m0/s1
• InChIKey: HNYRNJAZRKCHSC-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(2S)-3-oxopiperazin-2-yl]acetate
• IUPAC Traditional name: ethyl 2-[(2S)-3-oxopiperazin-2-yl]acetate
• Synonyms: (S)-ethyl 2-(3-oxopiperazin-2-yl)acetate

Database IDs

• PubChem SID: 162107237
• PubChem CID: 730142

CALCULATED PROPERTIES

• Acid pKa: 14.069325
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7400013
• LogD (pH = 7.4): -1.0614829
• Log P: -1.0400323
• Molar Refractivity: 45.5749 cm^3
• Polarizability: 18.306417 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true