tert-butyl 4-[[3-(3-methoxy-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]piperidine-1-carboxylate

C21H29N3O7S — CID 58022787

IUPACtert-butyl 4-[[3-(3-methoxy-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]piperidine-1-carboxylate
SMILESCOc1cc(-c2noc(COC3CCN(C(=O)OC(C)(C)C)CC3)n2)ccc1S(C)(=O)=O
InChIInChI=1S/C21H29N3O7S/c1-21(2,3)30-20(25)24-10-8-15(9-11-24)29-13-18-22-19(23-31-18)14-6-7-17(32(5,26)27)16(12-14)28-4/h6-7,12,15H,8-11,13H2,1-5H3
InChIKeyCLCGUWKPXIRYHV-UHFFFAOYSA-N
MW467.54 g/mol
LogP3.06
Rot. Bonds6

About tert-butyl 4-[[3-(3-methoxy-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]piperidine-1-carboxylate

tert-butyl 4-[[3-(3-methoxy-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]piperidine-1-carboxylate (PubChem CID 58022787) has the molecular formula C21H29N3O7S and a molecular weight of 467.54 g/mol. Its IUPAC name is tert-butyl 4-[[3-(3-methoxy-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-(3-methoxy-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]piperidine-1-carboxylate
PubChem CID58022787
Molecular FormulaC21H29N3O7S
Molecular Weight467.54 g/mol
Exact Mass467.17
IUPAC Nametert-butyl 4-[[3-(3-methoxy-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]piperidine-1-carboxylate
SMILESCOc1cc(-c2noc(COC3CCN(C(=O)OC(C)(C)C)CC3)n2)ccc1S(C)(=O)=O
InChIInChI=1S/C21H29N3O7S/c1-21(2,3)30-20(25)24-10-8-15(9-11-24)29-13-18-22-19(23-31-18)14-6-7-17(32(5,26)27)16(12-14)28-4/h6-7,12,15H,8-11,13H2,1-5H3
InChIKeyCLCGUWKPXIRYHV-UHFFFAOYSA-N
XLogP3.06
TPSA121.06 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.54
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[[3-(3-methoxy-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[[3-(3-ethenyl-4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]piperidine-1-carboxylate;ethane
CID 143388078
propan-2-yl 4-[[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]piperidine-1-carboxylate
CID 58022689
tert-butyl 4-[3-[3-(3-fluoro-4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]propoxy]piperidine-1-carboxylate
CID 68912258
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-[[5-(3-amino-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]piperidine-1-carboxylate
CID 89127586
tert-butyl 4-[[3-[3-fluoro-4-[[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]carbamoyl]phenyl]-1,2,4-oxadiazol-5-yl]methoxy]piperidine-1-carboxylate
CID 53492681
2,2-dimethyl-1-[4-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methoxy]piperidin-1-yl]propan-1-one
CID 11175343
tert-butyl 4-[[3-(3,4-dimethoxybenzoyl)phenyl]methoxy]piperidine-1-carboxylate
CID 140923020
tert-butyl 4-[[5-(4-aminophenyl)-1,2,4-oxadiazol-3-yl]methoxy]piperidine-1-carboxylate
CID 89127589
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
tert-butyl 4-[1-[3-(3-fluoro-4-sulfamoylphenyl)-1,2,4-oxadiazol-5-yl]ethoxy]piperidine-1-carboxylate
CID 24863006
4-[[3-(2-methoxypyrimidin-5-yl)-1,2,4-oxadiazol-5-yl]methoxy]piperidine-1-carboxylic acid
CID 68785103

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-(3-methoxy-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-(3-methoxy-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]piperidine-1-carboxylate (CID 58022787) is tert-butyl 4-[[3-(3-methoxy-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-(3-methoxy-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-(3-methoxy-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]piperidine-1-carboxylate is COc1cc(-c2noc(COC3CCN(C(=O)OC(C)(C)C)CC3)n2)ccc1S(C)(=O)=O.
What is the InChIKey of tert-butyl 4-[[3-(3-methoxy-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]piperidine-1-carboxylate?
The InChIKey is CLCGUWKPXIRYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O7S/c1-21(2,3)30-20(25)24-10-8-15(9-11-24)29-13-18-22-19(23-31-18)14-6-7-17(32(5,26)27)16(12-14)28-4/h6-7,12,15H,8-11,13H2,1-5H3.
What are the key properties of tert-butyl 4-[[3-(3-methoxy-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]piperidine-1-carboxylate?
tert-butyl 4-[[3-(3-methoxy-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]piperidine-1-carboxylate has a molecular weight of 467.54 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-(3-methoxy-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]piperidine-1-carboxylate is sourced from PubChem (CID 58022787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).