methyl (2S,3R)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate

C17H21F3NO2S+ — CID 7210333

IUPACmethyl (2S,3R)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate
SMILESCOC(=O)[C@H]1C2CC[NH+](CC2)[C@H]1SCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H20F3NO2S/c1-23-16(22)14-12-5-7-21(8-6-12)15(14)24-10-11-3-2-4-13(9-11)17(18,19)20/h2-4,9,12,14-15H,5-8,10H2,1H3/p+1/t14-,15-/m0/s1
InChIKeyNPDWFNVMVFJBBJ-GJZGRUSLSA-O
MW360.42 g/mol
LogP2.36
Rot. Bonds4

About methyl (2S,3R)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate

methyl (2S,3R)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate (PubChem CID 7210333) has the molecular formula C17H21F3NO2S+ and a molecular weight of 360.42 g/mol. Its IUPAC name is methyl (2S,3R)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate
PubChem CID7210333
Molecular FormulaC17H21F3NO2S+
Molecular Weight360.42 g/mol
Exact Mass360.12
IUPAC Namemethyl (2S,3R)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate
SMILESCOC(=O)[C@H]1C2CC[NH+](CC2)[C@H]1SCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H20F3NO2S/c1-23-16(22)14-12-5-7-21(8-6-12)15(14)24-10-11-3-2-4-13(9-11)17(18,19)20/h2-4,9,12,14-15H,5-8,10H2,1H3/p+1/t14-,15-/m0/s1
InChIKeyNPDWFNVMVFJBBJ-GJZGRUSLSA-O
XLogP2.36
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl (2S,3R)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate with MolForge

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Related Compounds

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1-(2-methylpiperidin-1-yl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethanone
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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate?
The IUPAC name of methyl (2S,3R)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate (CID 7210333) is methyl (2S,3R)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate.
What is the SMILES notation for methyl (2S,3R)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate?
The canonical SMILES for methyl (2S,3R)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate is COC(=O)[C@H]1C2CC[NH+](CC2)[C@H]1SCc1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl (2S,3R)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate?
The InChIKey is NPDWFNVMVFJBBJ-GJZGRUSLSA-O. The full InChI is InChI=1S/C17H20F3NO2S/c1-23-16(22)14-12-5-7-21(8-6-12)15(14)24-10-11-3-2-4-13(9-11)17(18,19)20/h2-4,9,12,14-15H,5-8,10H2,1H3/p+1/t14-,15-/m0/s1.
What are the key properties of methyl (2S,3R)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate?
methyl (2S,3R)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate has a molecular weight of 360.42 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate is sourced from PubChem (CID 7210333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).