5-ethyl-3-[[(2S,4S)-4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]methyl]-1,2,4-oxadiazole

C16H20FN3O — CID 95773456

IUPAC5-ethyl-3-[[(2S,4S)-4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCCc1nc(CN2C[C@H](c3ccc(F)cc3)C[C@@H]2C)no1
InChIInChI=1S/C16H20FN3O/c1-3-16-18-15(19-21-16)10-20-9-13(8-11(20)2)12-4-6-14(17)7-5-12/h4-7,11,13H,3,8-10H2,1-2H3/t11-,13+/m0/s1
InChIKeyALFWXNZQQQGVIL-WCQYABFASA-N
MW289.35 g/mol
LogP3.15
Rot. Bonds4

About 5-ethyl-3-[[(2S,4S)-4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]methyl]-1,2,4-oxadiazole

5-ethyl-3-[[(2S,4S)-4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]methyl]-1,2,4-oxadiazole (PubChem CID 95773456) has the molecular formula C16H20FN3O and a molecular weight of 289.35 g/mol. Its IUPAC name is 5-ethyl-3-[[(2S,4S)-4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-ethyl-3-[[(2S,4S)-4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
PubChem CID95773456
Molecular FormulaC16H20FN3O
Molecular Weight289.35 g/mol
Exact Mass289.16
IUPAC Name5-ethyl-3-[[(2S,4S)-4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCCc1nc(CN2C[C@H](c3ccc(F)cc3)C[C@@H]2C)no1
InChIInChI=1S/C16H20FN3O/c1-3-16-18-15(19-21-16)10-20-9-13(8-11(20)2)12-4-6-14(17)7-5-12/h4-7,11,13H,3,8-10H2,1-2H3/t11-,13+/m0/s1
InChIKeyALFWXNZQQQGVIL-WCQYABFASA-N
XLogP3.15
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-ethyl-3-[[(2S,4S)-4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]methyl]-1,2,4-oxadiazole with MolForge

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Related Compounds

5-ethyl-3-[[(2S,4R)-4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 95773457
[3-[[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
CID 120752102
[3-[[2-(4-fluorophenyl)piperidin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 120752300
(5S)-3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1-(4-fluorophenyl)-5-methylimidazolidine-2,4-dione
CID 95303849
5-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-3-propyl-1,2,4-oxadiazole
CID 134038787
4-[[4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]methyl]piperidine
CID 119931942
3-butyl-5-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 134038786
2-ethyl-5-[[(2R,4S)-2-methyl-4-thiophen-3-ylpyrrolidin-1-yl]methyl]-1,3,4-oxadiazole
CID 124799322
5-ethyl-3-[[(3S)-3-phenylpiperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 124757385
5-[[(2S)-2-(4-fluorophenyl)piperidin-1-yl]methyl]-3-(methylsulfanylmethyl)-1,2,4-oxadiazole
CID 95715988
[1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3-methylpyrrolidin-2-yl]methanol
CID 102788969
5-ethyl-3-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 126836051

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3-[[(2S,4S)-4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 5-ethyl-3-[[(2S,4S)-4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]methyl]-1,2,4-oxadiazole (CID 95773456) is 5-ethyl-3-[[(2S,4S)-4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-ethyl-3-[[(2S,4S)-4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-ethyl-3-[[(2S,4S)-4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]methyl]-1,2,4-oxadiazole is CCc1nc(CN2C[C@H](c3ccc(F)cc3)C[C@@H]2C)no1.
What is the InChIKey of 5-ethyl-3-[[(2S,4S)-4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is ALFWXNZQQQGVIL-WCQYABFASA-N. The full InChI is InChI=1S/C16H20FN3O/c1-3-16-18-15(19-21-16)10-20-9-13(8-11(20)2)12-4-6-14(17)7-5-12/h4-7,11,13H,3,8-10H2,1-2H3/t11-,13+/m0/s1.
What are the key properties of 5-ethyl-3-[[(2S,4S)-4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]methyl]-1,2,4-oxadiazole?
5-ethyl-3-[[(2S,4S)-4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 289.35 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-[[(2S,4S)-4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 95773456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).