tert-butyl (1R,4R,6R)-4-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate

C17H23F3N2O2S — CID 123855096

IUPACtert-butyl (1R,4R,6R)-4-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C[C@@H]2C[C@H]1CCc1nc(C(F)(F)F)cs1
InChIInChI=1S/C17H23F3N2O2S/c1-16(2,3)24-15(23)22-8-11-6-10(11)7-12(22)4-5-14-21-13(9-25-14)17(18,19)20/h9-12H,4-8H2,1-3H3/t10-,11+,12-/m1/s1
InChIKeyGYAZQMXWXSXQPC-GRYCIOLGSA-N
MW376.44 g/mol
LogP4.74
Rot. Bonds3

About tert-butyl (1R,4R,6R)-4-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate

tert-butyl (1R,4R,6R)-4-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 123855096) has the molecular formula C17H23F3N2O2S and a molecular weight of 376.44 g/mol. Its IUPAC name is tert-butyl (1R,4R,6R)-4-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,4R,6R)-4-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID123855096
Molecular FormulaC17H23F3N2O2S
Molecular Weight376.44 g/mol
Exact Mass376.14
IUPAC Nametert-butyl (1R,4R,6R)-4-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C[C@@H]2C[C@H]1CCc1nc(C(F)(F)F)cs1
InChIInChI=1S/C17H23F3N2O2S/c1-16(2,3)24-15(23)22-8-11-6-10(11)7-12(22)4-5-14-21-13(9-25-14)17(18,19)20/h9-12H,4-8H2,1-3H3/t10-,11+,12-/m1/s1
InChIKeyGYAZQMXWXSXQPC-GRYCIOLGSA-N
XLogP4.74
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,4R,6R)-4-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of tert-butyl (1R,4R,6R)-4-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate (CID 123855096) is tert-butyl (1R,4R,6R)-4-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for tert-butyl (1R,4R,6R)-4-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for tert-butyl (1R,4R,6R)-4-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2C[C@@H]2C[C@H]1CCc1nc(C(F)(F)F)cs1.
What is the InChIKey of tert-butyl (1R,4R,6R)-4-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is GYAZQMXWXSXQPC-GRYCIOLGSA-N. The full InChI is InChI=1S/C17H23F3N2O2S/c1-16(2,3)24-15(23)22-8-11-6-10(11)7-12(22)4-5-14-21-13(9-25-14)17(18,19)20/h9-12H,4-8H2,1-3H3/t10-,11+,12-/m1/s1.
What are the key properties of tert-butyl (1R,4R,6R)-4-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate?
tert-butyl (1R,4R,6R)-4-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 376.44 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,4R,6R)-4-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 123855096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).