oxolan-2-ylmethyl 2-(3-oxopiperazin-2-yl)acetate

• ChemBase ID: 21563
• Molecular Formular: C11H18N2O4
• Molecular Mass: 242.27162
• Monoisotopic Mass: 242.12665707
• SMILES: C1(=O)C(CC(=O)OCC2OCCC2)NCCN1
• Canonical SMILES: O=C(CC1NCCNC1=O)OCC1CCCO1
• InChI: InChI=1S/C11H18N2O4/c14-10(17-7-8-2-1-5-16-8)6-9-11(15)13-4-3-12-9/h8-9,12H,1-7H2,(H,13,15)
• InChIKey: AFRAXTHYXDRJLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxolan-2-ylmethyl 2-(3-oxopiperazin-2-yl)acetate
• IUPAC Traditional name: oxolan-2-ylmethyl 2-(3-oxopiperazin-2-yl)acetate
• Synonyms: Tetrahydro-2-furanylmethyl 2-(3-oxo-2-piperazinyl)acetate

Database IDs

• MDL Number: MFCD05666827
• PubChem SID: 160984870
• PubChem CID: 2996967

CALCULATED PROPERTIES

• Acid pKa: 14.007012
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6782197
• LogD (pH = 7.4): -0.9997012
• Log P: -0.9782512
• Molar Refractivity: 59.081 cm^3
• Polarizability: 23.815632 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false