tert-butyl (1R,5S)-6-(4-bromo-2,6-difluorophenyl)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate

C17H17BrF2N2O2 — CID 25129870

IUPACtert-butyl (1R,5S)-6-(4-bromo-2,6-difluorophenyl)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2[C@H](C1)C2(C#N)c1c(F)cc(Br)cc1F
InChIInChI=1S/C17H17BrF2N2O2/c1-16(2,3)24-15(23)22-6-10-11(7-22)17(10,8-21)14-12(19)4-9(18)5-13(14)20/h4-5,10-11H,6-7H2,1-3H3/t10-,11+,17?
InChIKeyYEPLLLBJEJZNHH-DNJLBHFNSA-N
MW399.24 g/mol
LogP3.99
Rot. Bonds1

About tert-butyl (1R,5S)-6-(4-bromo-2,6-difluorophenyl)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl (1R,5S)-6-(4-bromo-2,6-difluorophenyl)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 25129870) has the molecular formula C17H17BrF2N2O2 and a molecular weight of 399.24 g/mol. Its IUPAC name is tert-butyl (1R,5S)-6-(4-bromo-2,6-difluorophenyl)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5S)-6-(4-bromo-2,6-difluorophenyl)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID25129870
Molecular FormulaC17H17BrF2N2O2
Molecular Weight399.24 g/mol
Exact Mass398.04
IUPAC Nametert-butyl (1R,5S)-6-(4-bromo-2,6-difluorophenyl)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2[C@H](C1)C2(C#N)c1c(F)cc(Br)cc1F
InChIInChI=1S/C17H17BrF2N2O2/c1-16(2,3)24-15(23)22-6-10-11(7-22)17(10,8-21)14-12(19)4-9(18)5-13(14)20/h4-5,10-11H,6-7H2,1-3H3/t10-,11+,17?
InChIKeyYEPLLLBJEJZNHH-DNJLBHFNSA-N
XLogP3.99
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.24
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S)-6-(4-bromo-2,6-difluorophenyl)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl (1R,5S)-6-(4-bromo-2,6-difluorophenyl)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 25129870) is tert-butyl (1R,5S)-6-(4-bromo-2,6-difluorophenyl)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl (1R,5S)-6-(4-bromo-2,6-difluorophenyl)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl (1R,5S)-6-(4-bromo-2,6-difluorophenyl)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2[C@H](C1)C2(C#N)c1c(F)cc(Br)cc1F.
What is the InChIKey of tert-butyl (1R,5S)-6-(4-bromo-2,6-difluorophenyl)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is YEPLLLBJEJZNHH-DNJLBHFNSA-N. The full InChI is InChI=1S/C17H17BrF2N2O2/c1-16(2,3)24-15(23)22-6-10-11(7-22)17(10,8-21)14-12(19)4-9(18)5-13(14)20/h4-5,10-11H,6-7H2,1-3H3/t10-,11+,17?.
What are the key properties of tert-butyl (1R,5S)-6-(4-bromo-2,6-difluorophenyl)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl (1R,5S)-6-(4-bromo-2,6-difluorophenyl)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 399.24 g/mol, XLogP of 3.99, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5S)-6-(4-bromo-2,6-difluorophenyl)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 25129870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).