tert-butyl 2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate

C16H20BrFN2O2 — CID 72678881

IUPACtert-butyl 2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1C(c1cnc(F)c(Br)c1)C2
InChIInChI=1S/C16H20BrFN2O2/c1-16(2,3)22-15(21)20-10-4-5-13(20)11(7-10)9-6-12(17)14(18)19-8-9/h6,8,10-11,13H,4-5,7H2,1-3H3
InChIKeyXTYFIJVBBADUAT-UHFFFAOYSA-N
MW371.25 g/mol
LogP4.24
Rot. Bonds1

About tert-butyl 2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate

tert-butyl 2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate (PubChem CID 72678881) has the molecular formula C16H20BrFN2O2 and a molecular weight of 371.25 g/mol. Its IUPAC name is tert-butyl 2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
PubChem CID72678881
Molecular FormulaC16H20BrFN2O2
Molecular Weight371.25 g/mol
Exact Mass370.07
IUPAC Nametert-butyl 2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1C(c1cnc(F)c(Br)c1)C2
InChIInChI=1S/C16H20BrFN2O2/c1-16(2,3)22-15(21)20-10-4-5-13(20)11(7-10)9-6-12(17)14(18)19-8-9/h6,8,10-11,13H,4-5,7H2,1-3H3
InChIKeyXTYFIJVBBADUAT-UHFFFAOYSA-N
XLogP4.24
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.25
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The IUPAC name of tert-butyl 2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate (CID 72678881) is tert-butyl 2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate.
What is the SMILES notation for tert-butyl 2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The canonical SMILES for tert-butyl 2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate is CC(C)(C)OC(=O)N1C2CCC1C(c1cnc(F)c(Br)c1)C2.
What is the InChIKey of tert-butyl 2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The InChIKey is XTYFIJVBBADUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrFN2O2/c1-16(2,3)22-15(21)20-10-4-5-13(20)11(7-10)9-6-12(17)14(18)19-8-9/h6,8,10-11,13H,4-5,7H2,1-3H3.
What are the key properties of tert-butyl 2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate?
tert-butyl 2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate has a molecular weight of 371.25 g/mol, XLogP of 4.24, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate is sourced from PubChem (CID 72678881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).