tert-butyl (1R,4R,7R)-7-bromo-3-oxo-6-(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate

C12H13BrF3NO3 — CID 169171262

IUPACtert-butyl (1R,4R,7R)-7-bromo-3-oxo-6-(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@H]2C=C(C(F)(F)F)[C@@H]1[C@@H]2Br
InChIInChI=1S/C12H13BrF3NO3/c1-11(2,3)20-10(19)17-8-6(12(14,15)16)4-5(7(8)13)9(17)18/h4-5,7-8H,1-3H3/t5-,7+,8+/m0/s1
InChIKeyFSBJFPVWUJBZCP-UIISKDMLSA-N
MW356.14 g/mol
LogP3.01
Rot. Bonds

About tert-butyl (1R,4R,7R)-7-bromo-3-oxo-6-(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate

tert-butyl (1R,4R,7R)-7-bromo-3-oxo-6-(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 169171262) has the molecular formula C12H13BrF3NO3 and a molecular weight of 356.14 g/mol. Its IUPAC name is tert-butyl (1R,4R,7R)-7-bromo-3-oxo-6-(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,4R,7R)-7-bromo-3-oxo-6-(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID169171262
Molecular FormulaC12H13BrF3NO3
Molecular Weight356.14 g/mol
Exact Mass355.00
IUPAC Nametert-butyl (1R,4R,7R)-7-bromo-3-oxo-6-(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@H]2C=C(C(F)(F)F)[C@@H]1[C@@H]2Br
InChIInChI=1S/C12H13BrF3NO3/c1-11(2,3)20-10(19)17-8-6(12(14,15)16)4-5(7(8)13)9(17)18/h4-5,7-8H,1-3H3/t5-,7+,8+/m0/s1
InChIKeyFSBJFPVWUJBZCP-UIISKDMLSA-N
XLogP3.01
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.14
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,4R,7R)-7-bromo-3-oxo-6-(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of tert-butyl (1R,4R,7R)-7-bromo-3-oxo-6-(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 169171262) is tert-butyl (1R,4R,7R)-7-bromo-3-oxo-6-(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,4R,7R)-7-bromo-3-oxo-6-(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for tert-butyl (1R,4R,7R)-7-bromo-3-oxo-6-(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate is CC(C)(C)OC(=O)N1C(=O)[C@H]2C=C(C(F)(F)F)[C@@H]1[C@@H]2Br.
What is the InChIKey of tert-butyl (1R,4R,7R)-7-bromo-3-oxo-6-(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is FSBJFPVWUJBZCP-UIISKDMLSA-N. The full InChI is InChI=1S/C12H13BrF3NO3/c1-11(2,3)20-10(19)17-8-6(12(14,15)16)4-5(7(8)13)9(17)18/h4-5,7-8H,1-3H3/t5-,7+,8+/m0/s1.
What are the key properties of tert-butyl (1R,4R,7R)-7-bromo-3-oxo-6-(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate?
tert-butyl (1R,4R,7R)-7-bromo-3-oxo-6-(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 356.14 g/mol, XLogP of 3.01, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,4R,7R)-7-bromo-3-oxo-6-(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 169171262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).