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

• ChemBase ID: 21848
• Molecular Formular: C16H30N2O3
• Molecular Mass: 298.421
• Monoisotopic Mass: 298.22564283
• SMILES: C1(=O)C(CC(=O)OCCCCCCCCCC)NCCN1
• Canonical SMILES: CCCCCCCCCCOC(=O)CC1NCCNC1=O
• InChI: InChI=1S/C16H30N2O3/c1-2-3-4-5-6-7-8-9-12-21-15(19)13-14-16(20)18-11-10-17-14/h14,17H,2-13H2,1H3,(H,18,20)
• InChIKey: BWTLUCLWSUFUIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08096774
• PubChem SID: 160985155
• PubChem CID: 16641256

CALCULATED PROPERTIES

• Acid pKa: 14.078612
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8945019
• LogD (pH = 7.4): 2.5730212
• Log P: 2.5944707
• Molar Refractivity: 82.3059 cm^3
• Polarizability: 32.974617 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false