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

• ChemBase ID: 32287
• Molecular Formular: C13H21BrN2O4
• Molecular Mass: 349.22084
• Monoisotopic Mass: 348.06846916
• SMILES: N1(C(C(=O)NCC1)CC(=O)OCCC(C)C)C(=O)CBr
• Canonical SMILES: BrCC(=O)N1CCNC(=O)C1CC(=O)OCCC(C)C
• InChI: InChI=1S/C13H21BrN2O4/c1-9(2)3-6-20-12(18)7-10-13(19)15-4-5-16(10)11(17)8-14/h9-10H,3-8H2,1-2H3,(H,15,19)
• InChIKey: UNFKLQWGVMFZPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12026569
• PubChem SID: 160995594
• PubChem CID: 46736620

CALCULATED PROPERTIES

• Acid pKa: 13.434588
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5468592
• LogD (pH = 7.4): 0.54685885
• Log P: 0.5468592
• Molar Refractivity: 76.5511 cm^3
• Polarizability: 30.056303 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false