2-methylpropyl 2-[1-(2-bromoacetyl)-3-oxopiperazin-2-yl]acetate

• ChemBase ID: 32282
• Molecular Formular: C12H19BrN2O4
• Molecular Mass: 335.19426
• Monoisotopic Mass: 334.0528191
• SMILES: N1(C(C(=O)NCC1)CC(=O)OCC(C)C)C(=O)CBr
• Canonical SMILES: BrCC(=O)N1CCNC(=O)C1CC(=O)OCC(C)C
• InChI: InChI=1S/C12H19BrN2O4/c1-8(2)7-19-11(17)5-9-12(18)14-3-4-15(9)10(16)6-13/h8-9H,3-7H2,1-2H3,(H,14,18)
• InChIKey: KVTJOCBYFRTXII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpropyl 2-[1-(2-bromoacetyl)-3-oxopiperazin-2-yl]acetate
• IUPAC Traditional name: 2-methylpropyl 2-[1-(2-bromoacetyl)-3-oxopiperazin-2-yl]acetate
• Synonyms: Isobutyl 2-[1-(2-bromoacetyl)-3-oxo-2-piperazinyl]acetate

Database IDs

• MDL Number: MFCD12026564
• PubChem SID: 160995589
• PubChem CID: 46736615

CALCULATED PROPERTIES

• Acid pKa: 13.361363
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.18024425
• LogD (pH = 7.4): 0.18024383
• Log P: 0.18024425
• Molar Refractivity: 71.8731 cm^3
• Polarizability: 28.252504 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false