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

• ChemBase ID: 21573
• Molecular Formular: C12H20N2O3
• Molecular Mass: 240.2988
• Monoisotopic Mass: 240.14739251
• SMILES: C1(=O)C(CC(=O)OC2CCCCC2)NCCN1
• Canonical SMILES: O=C(CC1NCCNC1=O)OC1CCCCC1
• InChI: InChI=1S/C12H20N2O3/c15-11(17-9-4-2-1-3-5-9)8-10-12(16)14-7-6-13-10/h9-10,13H,1-8H2,(H,14,16)
• InChIKey: PMWYCHQEJICOSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05870566
• PubChem SID: 160984880
• PubChem CID: 2996909

CALCULATED PROPERTIES

• Acid pKa: 14.218615
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.29753205
• LogD (pH = 7.4): 0.38098276
• Log P: 0.40243027
• Molar Refractivity: 61.8405 cm^3
• Polarizability: 24.909945 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false