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

C17H18BrFN2O2 — CID 25133276

IUPACtert-butyl (1R,5S)-6-(4-bromo-2-fluorophenyl)-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)c1ccc(Br)cc1F
InChIInChI=1S/C17H18BrFN2O2/c1-16(2,3)23-15(22)21-7-12-13(8-21)17(12,9-20)11-5-4-10(18)6-14(11)19/h4-6,12-13H,7-8H2,1-3H3/t12-,13+,17?
InChIKeyGLBOSHJIZNJMDS-MPYYAJLASA-N
MW381.25 g/mol
LogP3.85
Rot. Bonds1

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

tert-butyl (1R,5S)-6-(4-bromo-2-fluorophenyl)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 25133276) has the molecular formula C17H18BrFN2O2 and a molecular weight of 381.25 g/mol. Its IUPAC name is tert-butyl (1R,5S)-6-(4-bromo-2-fluorophenyl)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5S)-6-(4-bromo-2-fluorophenyl)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID25133276
Molecular FormulaC17H18BrFN2O2
Molecular Weight381.25 g/mol
Exact Mass380.05
IUPAC Nametert-butyl (1R,5S)-6-(4-bromo-2-fluorophenyl)-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)c1ccc(Br)cc1F
InChIInChI=1S/C17H18BrFN2O2/c1-16(2,3)23-15(22)21-7-12-13(8-21)17(12,9-20)11-5-4-10(18)6-14(11)19/h4-6,12-13H,7-8H2,1-3H3/t12-,13+,17?
InChIKeyGLBOSHJIZNJMDS-MPYYAJLASA-N
XLogP3.85
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.25
LogP ≤ 53.85
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-fluorophenyl)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl (1R,5S)-6-(4-bromo-2-fluorophenyl)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 25133276) is tert-butyl (1R,5S)-6-(4-bromo-2-fluorophenyl)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl (1R,5S)-6-(4-bromo-2-fluorophenyl)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl (1R,5S)-6-(4-bromo-2-fluorophenyl)-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)c1ccc(Br)cc1F.
What is the InChIKey of tert-butyl (1R,5S)-6-(4-bromo-2-fluorophenyl)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is GLBOSHJIZNJMDS-MPYYAJLASA-N. The full InChI is InChI=1S/C17H18BrFN2O2/c1-16(2,3)23-15(22)21-7-12-13(8-21)17(12,9-20)11-5-4-10(18)6-14(11)19/h4-6,12-13H,7-8H2,1-3H3/t12-,13+,17?.
What are the key properties of tert-butyl (1R,5S)-6-(4-bromo-2-fluorophenyl)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl (1R,5S)-6-(4-bromo-2-fluorophenyl)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 381.25 g/mol, XLogP of 3.85, 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-fluorophenyl)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 25133276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).