propan-2-yl 3-[[3-(3-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate

C21H26FN3O6S — CID 123285215

IUPACpropan-2-yl 3-[[3-(3-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)OC(=O)N1C2CCC1CC(OCc1nc(-c3ccc(S(C)(=O)=O)c(F)c3)no1)C2
InChIInChI=1S/C21H26FN3O6S/c1-12(2)30-21(26)25-14-5-6-15(25)10-16(9-14)29-11-19-23-20(24-31-19)13-4-7-18(17(22)8-13)32(3,27)28/h4,7-8,12,14-16H,5-6,9-11H2,1-3H3
InChIKeyLQBUANNVGKUESG-UHFFFAOYSA-N
MW467.52 g/mol
LogP3.34
Rot. Bonds6

About propan-2-yl 3-[[3-(3-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate

propan-2-yl 3-[[3-(3-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 123285215) has the molecular formula C21H26FN3O6S and a molecular weight of 467.52 g/mol. Its IUPAC name is propan-2-yl 3-[[3-(3-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-[[3-(3-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID123285215
Molecular FormulaC21H26FN3O6S
Molecular Weight467.52 g/mol
Exact Mass467.15
IUPAC Namepropan-2-yl 3-[[3-(3-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)OC(=O)N1C2CCC1CC(OCc1nc(-c3ccc(S(C)(=O)=O)c(F)c3)no1)C2
InChIInChI=1S/C21H26FN3O6S/c1-12(2)30-21(26)25-14-5-6-15(25)10-16(9-14)29-11-19-23-20(24-31-19)13-4-7-18(17(22)8-13)32(3,27)28/h4,7-8,12,14-16H,5-6,9-11H2,1-3H3
InChIKeyLQBUANNVGKUESG-UHFFFAOYSA-N
XLogP3.34
TPSA111.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze propan-2-yl 3-[[3-(3-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl 4-[[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]piperidine-1-carboxylate
CID 58022689
tert-butyl 4-[(2R)-2-[[3-(3-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]butyl]-1,3-oxazolidine-3-carboxylate
CID 121299120
tert-butyl 4-[[3-(3-methoxy-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]piperidine-1-carboxylate
CID 58022787
tert-butyl 4-[(1S)-1-[3-(3-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]ethoxy]piperidine-1-carboxylate
CID 24862850
tert-butyl [4-[(1R)-1-[3-(3-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]ethoxy]piperidin-1-yl] carbonate
CID 70376054
propan-2-yl 4-[6-[(2S)-2-amino-3-[2-fluoro-4-[5-(propan-2-yloxymethyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoyl]oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 69328460
5-ethyl-3-[4-[1-[3-(3-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]propoxy]phenyl]-1,2,4-oxadiazole
CID 51357546
tert-butyl 4-[[3-(3-ethenyl-4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]piperidine-1-carboxylate;ethane
CID 143388078
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-1-methylsulfonylpyrrolidine-2-carboxylate
CID 55936430
tert-butyl 4-[3-[3-(3-fluoro-4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]propoxy]piperidine-1-carboxylate
CID 68912258
tert-butyl 4-[1-[3-(3-fluoro-4-sulfamoylphenyl)-1,2,4-oxadiazol-5-yl]ethoxy]piperidine-1-carboxylate
CID 24863006
4-methylbenzenesulfonic acid;propan-2-yl 4-[[3-[6-[(3R,4S)-3-amino-4-(2-fluorophenyl)pyrrolidin-1-yl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]methoxy]piperidine-1-carboxylate
CID 46917171

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[3-(3-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of propan-2-yl 3-[[3-(3-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 123285215) is propan-2-yl 3-[[3-(3-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for propan-2-yl 3-[[3-(3-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for propan-2-yl 3-[[3-(3-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)OC(=O)N1C2CCC1CC(OCc1nc(-c3ccc(S(C)(=O)=O)c(F)c3)no1)C2.
What is the InChIKey of propan-2-yl 3-[[3-(3-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is LQBUANNVGKUESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O6S/c1-12(2)30-21(26)25-14-5-6-15(25)10-16(9-14)29-11-19-23-20(24-31-19)13-4-7-18(17(22)8-13)32(3,27)28/h4,7-8,12,14-16H,5-6,9-11H2,1-3H3.
What are the key properties of propan-2-yl 3-[[3-(3-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate?
propan-2-yl 3-[[3-(3-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 467.52 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[[3-(3-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 123285215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).