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

• ChemBase ID: 21543
• Molecular Formular: C9H16N2O3
• Molecular Mass: 200.23494
• Monoisotopic Mass: 200.11609238
• SMILES: C1(=O)C(CC(=O)OCCC)NCCN1
• Canonical SMILES: CCCOC(=O)CC1NCCNC1=O
• InChI: InChI=1S/C9H16N2O3/c1-2-5-14-8(12)6-7-9(13)11-4-3-10-7/h7,10H,2-6H2,1H3,(H,11,13)
• InChIKey: RTNSEXYFBJTZRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03444388
• PubChem SID: 160984850
• PubChem CID: 4777781

CALCULATED PROPERTIES

• Acid pKa: 14.156979
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2174788
• LogD (pH = 7.4): -0.5389591
• Log P: -0.51750994
• Molar Refractivity: 50.0989 cm^3
• Polarizability: 20.132935 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false