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

• ChemBase ID: 21549
• Molecular Formular: C9H16N2O3
• Molecular Mass: 200.23494
• Monoisotopic Mass: 200.11609238
• SMILES: C1(=O)C(CC(=O)OC(C)C)NCCN1
• Canonical SMILES: CC(OC(=O)CC1NCCNC1=O)C
• InChI: InChI=1S/C9H16N2O3/c1-6(2)14-8(12)5-7-9(13)11-4-3-10-7/h6-7,10H,3-5H2,1-2H3,(H,11,13)
• InChIKey: DBZNRWHYSVZXHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-(3-oxopiperazin-2-yl)acetate
• IUPAC Traditional name: isopropyl 2-(3-oxopiperazin-2-yl)acetate
• Synonyms: Isopropyl 2-(3-oxo-2-piperazinyl)acetate

Database IDs

• MDL Number: MFCD05666704
• PubChem SID: 160984856
• PubChem CID: 3455977

CALCULATED PROPERTIES

• Acid pKa: 14.156979
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3234198
• LogD (pH = 7.4): -0.64490604
• Log P: -0.6234573
• Molar Refractivity: 49.9937 cm^3
• Polarizability: 20.132935 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