ditert-butyl 2-[2-bromo-5-(trifluoromethylsulfonyloxy)phenyl]piperazine-1,4-dicarboxylate

C21H28BrF3N2O7S — CID 171446215

IUPACditert-butyl 2-[2-bromo-5-(trifluoromethylsulfonyloxy)phenyl]piperazine-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)C(c2cc(OS(=O)(=O)C(F)(F)F)ccc2Br)C1
InChIInChI=1S/C21H28BrF3N2O7S/c1-19(2,3)32-17(28)26-9-10-27(18(29)33-20(4,5)6)16(12-26)14-11-13(7-8-15(14)22)34-35(30,31)21(23,24)25/h7-8,11,16H,9-10,12H2,1-6H3
InChIKeyQOOKRHYCMCZDFQ-UHFFFAOYSA-N
MW589.43 g/mol
LogP5.21
Rot. Bonds3

About ditert-butyl 2-[2-bromo-5-(trifluoromethylsulfonyloxy)phenyl]piperazine-1,4-dicarboxylate

ditert-butyl 2-[2-bromo-5-(trifluoromethylsulfonyloxy)phenyl]piperazine-1,4-dicarboxylate (PubChem CID 171446215) has the molecular formula C21H28BrF3N2O7S and a molecular weight of 589.43 g/mol. Its IUPAC name is ditert-butyl 2-[2-bromo-5-(trifluoromethylsulfonyloxy)phenyl]piperazine-1,4-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 2-[2-bromo-5-(trifluoromethylsulfonyloxy)phenyl]piperazine-1,4-dicarboxylate
PubChem CID171446215
Molecular FormulaC21H28BrF3N2O7S
Molecular Weight589.43 g/mol
Exact Mass588.08
IUPAC Nameditert-butyl 2-[2-bromo-5-(trifluoromethylsulfonyloxy)phenyl]piperazine-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)C(c2cc(OS(=O)(=O)C(F)(F)F)ccc2Br)C1
InChIInChI=1S/C21H28BrF3N2O7S/c1-19(2,3)32-17(28)26-9-10-27(18(29)33-20(4,5)6)16(12-26)14-11-13(7-8-15(14)22)34-35(30,31)21(23,24)25/h7-8,11,16H,9-10,12H2,1-6H3
InChIKeyQOOKRHYCMCZDFQ-UHFFFAOYSA-N
XLogP5.21
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.43
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-[2-bromo-5-(trifluoromethylsulfonyloxy)phenyl]piperazine-1,4-dicarboxylate?
The IUPAC name of ditert-butyl 2-[2-bromo-5-(trifluoromethylsulfonyloxy)phenyl]piperazine-1,4-dicarboxylate (CID 171446215) is ditert-butyl 2-[2-bromo-5-(trifluoromethylsulfonyloxy)phenyl]piperazine-1,4-dicarboxylate.
What is the SMILES notation for ditert-butyl 2-[2-bromo-5-(trifluoromethylsulfonyloxy)phenyl]piperazine-1,4-dicarboxylate?
The canonical SMILES for ditert-butyl 2-[2-bromo-5-(trifluoromethylsulfonyloxy)phenyl]piperazine-1,4-dicarboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)C(c2cc(OS(=O)(=O)C(F)(F)F)ccc2Br)C1.
What is the InChIKey of ditert-butyl 2-[2-bromo-5-(trifluoromethylsulfonyloxy)phenyl]piperazine-1,4-dicarboxylate?
The InChIKey is QOOKRHYCMCZDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BrF3N2O7S/c1-19(2,3)32-17(28)26-9-10-27(18(29)33-20(4,5)6)16(12-26)14-11-13(7-8-15(14)22)34-35(30,31)21(23,24)25/h7-8,11,16H,9-10,12H2,1-6H3.
What are the key properties of ditert-butyl 2-[2-bromo-5-(trifluoromethylsulfonyloxy)phenyl]piperazine-1,4-dicarboxylate?
ditert-butyl 2-[2-bromo-5-(trifluoromethylsulfonyloxy)phenyl]piperazine-1,4-dicarboxylate has a molecular weight of 589.43 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-[2-bromo-5-(trifluoromethylsulfonyloxy)phenyl]piperazine-1,4-dicarboxylate is sourced from PubChem (CID 171446215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).