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

C17H18BrFN2O2 — CID 134373577

IUPACtert-butyl (1S,5R)-1-(5-bromo-2-fluorophenyl)-4-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@]2(c3cc(Br)ccc3F)C[C@H]2C1C#N
InChIInChI=1S/C17H18BrFN2O2/c1-16(2,3)23-15(22)21-9-17(7-12(17)14(21)8-20)11-6-10(18)4-5-13(11)19/h4-6,12,14H,7,9H2,1-3H3/t12-,14?,17+/m0/s1
InChIKeyOZWHROGPUOHCTG-WAPNNBGYSA-N
MW381.25 g/mol
LogP3.99
Rot. Bonds1

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

tert-butyl (1S,5R)-1-(5-bromo-2-fluorophenyl)-4-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 134373577) has the molecular formula C17H18BrFN2O2 and a molecular weight of 381.25 g/mol. Its IUPAC name is tert-butyl (1S,5R)-1-(5-bromo-2-fluorophenyl)-4-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5R)-1-(5-bromo-2-fluorophenyl)-4-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID134373577
Molecular FormulaC17H18BrFN2O2
Molecular Weight381.25 g/mol
Exact Mass380.05
IUPAC Nametert-butyl (1S,5R)-1-(5-bromo-2-fluorophenyl)-4-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@]2(c3cc(Br)ccc3F)C[C@H]2C1C#N
InChIInChI=1S/C17H18BrFN2O2/c1-16(2,3)23-15(22)21-9-17(7-12(17)14(21)8-20)11-6-10(18)4-5-13(11)19/h4-6,12,14H,7,9H2,1-3H3/t12-,14?,17+/m0/s1
InChIKeyOZWHROGPUOHCTG-WAPNNBGYSA-N
XLogP3.99
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 ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5R)-1-(5-bromo-2-fluorophenyl)-4-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl (1S,5R)-1-(5-bromo-2-fluorophenyl)-4-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 134373577) is tert-butyl (1S,5R)-1-(5-bromo-2-fluorophenyl)-4-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl (1S,5R)-1-(5-bromo-2-fluorophenyl)-4-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl (1S,5R)-1-(5-bromo-2-fluorophenyl)-4-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate is CC(C)(C)OC(=O)N1C[C@@]2(c3cc(Br)ccc3F)C[C@H]2C1C#N.
What is the InChIKey of tert-butyl (1S,5R)-1-(5-bromo-2-fluorophenyl)-4-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is OZWHROGPUOHCTG-WAPNNBGYSA-N. The full InChI is InChI=1S/C17H18BrFN2O2/c1-16(2,3)23-15(22)21-9-17(7-12(17)14(21)8-20)11-6-10(18)4-5-13(11)19/h4-6,12,14H,7,9H2,1-3H3/t12-,14?,17+/m0/s1.
What are the key properties of tert-butyl (1S,5R)-1-(5-bromo-2-fluorophenyl)-4-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl (1S,5R)-1-(5-bromo-2-fluorophenyl)-4-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 381.25 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 (1S,5R)-1-(5-bromo-2-fluorophenyl)-4-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 134373577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).