3-tert-butyl-5-[1-(3-fluorophenyl)sulfonylpyrrolidin-3-yl]-1,2,4-oxadiazole

C16H20FN3O3S — CID 110224431

IUPAC3-tert-butyl-5-[1-(3-fluorophenyl)sulfonylpyrrolidin-3-yl]-1,2,4-oxadiazole
SMILESCC(C)(C)c1noc(C2CCN(S(=O)(=O)c3cccc(F)c3)C2)n1
InChIInChI=1S/C16H20FN3O3S/c1-16(2,3)15-18-14(23-19-15)11-7-8-20(10-11)24(21,22)13-6-4-5-12(17)9-13/h4-6,9,11H,7-8,10H2,1-3H3
InChIKeyKZADUDQPWPQUFW-UHFFFAOYSA-N
MW353.42 g/mol
LogP2.68
Rot. Bonds3

About 3-tert-butyl-5-[1-(3-fluorophenyl)sulfonylpyrrolidin-3-yl]-1,2,4-oxadiazole

3-tert-butyl-5-[1-(3-fluorophenyl)sulfonylpyrrolidin-3-yl]-1,2,4-oxadiazole (PubChem CID 110224431) has the molecular formula C16H20FN3O3S and a molecular weight of 353.42 g/mol. Its IUPAC name is 3-tert-butyl-5-[1-(3-fluorophenyl)sulfonylpyrrolidin-3-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-tert-butyl-5-[1-(3-fluorophenyl)sulfonylpyrrolidin-3-yl]-1,2,4-oxadiazole
PubChem CID110224431
Molecular FormulaC16H20FN3O3S
Molecular Weight353.42 g/mol
Exact Mass353.12
IUPAC Name3-tert-butyl-5-[1-(3-fluorophenyl)sulfonylpyrrolidin-3-yl]-1,2,4-oxadiazole
SMILESCC(C)(C)c1noc(C2CCN(S(=O)(=O)c3cccc(F)c3)C2)n1
InChIInChI=1S/C16H20FN3O3S/c1-16(2,3)15-18-14(23-19-15)11-7-8-20(10-11)24(21,22)13-6-4-5-12(17)9-13/h4-6,9,11H,7-8,10H2,1-3H3
InChIKeyKZADUDQPWPQUFW-UHFFFAOYSA-N
XLogP2.68
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-tert-butyl-5-[1-(3-chlorophenyl)sulfonylpyrrolidin-3-yl]-1,2,4-oxadiazole
CID 110224432
5-[1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-3-(4-propan-2-ylphenyl)-1,2,4-oxadiazole
CID 3225926
5-[(3R)-1-(3-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-yl]-3-methyl-1,2,4-oxadiazole
CID 129491455
(2S)-4-(3-fluorophenyl)sulfonyl-2-(3-phenyl-1,2,4-oxadiazol-5-yl)morpholine
CID 92575837
3-tert-butyl-5-[1-[(2,3-difluorophenyl)methyl]pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 46956678
3-(chloromethyl)-1-(3-fluorophenyl)sulfonylpyrrolidine
CID 63400843
5-[1-(4-bromophenyl)sulfonylpiperidin-3-yl]-3-(3-fluorophenyl)-1,2,4-oxadiazole
CID 45498643
5-[(3S)-1-(4-bromophenyl)sulfonylpiperidin-3-yl]-3-(3-fluorophenyl)-1,2,4-oxadiazole
CID 51613793
1-(3-fluorophenyl)sulfonyl-3-methylpiperidin-4-amine;hydrochloride
CID 119984029
1-(3-fluorophenyl)sulfonyl-4-methylsulfonylpiperidine
CID 90585208
3-propan-2-yl-5-[1-[3-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]-1,2,4-oxadiazole
CID 121098873
3-tert-butyl-5-[1-[(3-methylphenyl)methyl]pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 46956676

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-[1-(3-fluorophenyl)sulfonylpyrrolidin-3-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-tert-butyl-5-[1-(3-fluorophenyl)sulfonylpyrrolidin-3-yl]-1,2,4-oxadiazole (CID 110224431) is 3-tert-butyl-5-[1-(3-fluorophenyl)sulfonylpyrrolidin-3-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-tert-butyl-5-[1-(3-fluorophenyl)sulfonylpyrrolidin-3-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-tert-butyl-5-[1-(3-fluorophenyl)sulfonylpyrrolidin-3-yl]-1,2,4-oxadiazole is CC(C)(C)c1noc(C2CCN(S(=O)(=O)c3cccc(F)c3)C2)n1.
What is the InChIKey of 3-tert-butyl-5-[1-(3-fluorophenyl)sulfonylpyrrolidin-3-yl]-1,2,4-oxadiazole?
The InChIKey is KZADUDQPWPQUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O3S/c1-16(2,3)15-18-14(23-19-15)11-7-8-20(10-11)24(21,22)13-6-4-5-12(17)9-13/h4-6,9,11H,7-8,10H2,1-3H3.
What are the key properties of 3-tert-butyl-5-[1-(3-fluorophenyl)sulfonylpyrrolidin-3-yl]-1,2,4-oxadiazole?
3-tert-butyl-5-[1-(3-fluorophenyl)sulfonylpyrrolidin-3-yl]-1,2,4-oxadiazole has a molecular weight of 353.42 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-[1-(3-fluorophenyl)sulfonylpyrrolidin-3-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 110224431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).