3-(3-chlorophenyl)-5-[(2S)-pyrrolidin-1-ium-2-yl]-1,2,4-oxadiazole

C12H13ClN3O+ — CID 6946164

IUPAC3-(3-chlorophenyl)-5-[(2S)-pyrrolidin-1-ium-2-yl]-1,2,4-oxadiazole
SMILESClc1cccc(-c2noc([C@@H]3CCC[NH2+]3)n2)c1
InChIInChI=1S/C12H12ClN3O/c13-9-4-1-3-8(7-9)11-15-12(17-16-11)10-5-2-6-14-10/h1,3-4,7,10,14H,2,5-6H2/p+1/t10-/m0/s1
InChIKeyNPMYWCOYBYGCSM-JTQLQIEISA-O
MW250.71 g/mol
LogP1.79
Rot. Bonds2

About 3-(3-chlorophenyl)-5-[(2S)-pyrrolidin-1-ium-2-yl]-1,2,4-oxadiazole

3-(3-chlorophenyl)-5-[(2S)-pyrrolidin-1-ium-2-yl]-1,2,4-oxadiazole (PubChem CID 6946164) has the molecular formula C12H13ClN3O+ and a molecular weight of 250.71 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-5-[(2S)-pyrrolidin-1-ium-2-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-chlorophenyl)-5-[(2S)-pyrrolidin-1-ium-2-yl]-1,2,4-oxadiazole
PubChem CID6946164
Molecular FormulaC12H13ClN3O+
Molecular Weight250.71 g/mol
Exact Mass250.07
IUPAC Name3-(3-chlorophenyl)-5-[(2S)-pyrrolidin-1-ium-2-yl]-1,2,4-oxadiazole
SMILESClc1cccc(-c2noc([C@@H]3CCC[NH2+]3)n2)c1
InChIInChI=1S/C12H12ClN3O/c13-9-4-1-3-8(7-9)11-15-12(17-16-11)10-5-2-6-14-10/h1,3-4,7,10,14H,2,5-6H2/p+1/t10-/m0/s1
InChIKeyNPMYWCOYBYGCSM-JTQLQIEISA-O
XLogP1.79
TPSA55.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.71
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-chlorophenyl)-5-piperidin-3-yl-1,2,4-oxadiazole;hydrochloride
CID 69411242
3-(4-methylphenyl)-5-piperidin-1-ium-2-yl-1,2,4-oxadiazole chloride
CID 163331316
2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylcyclohexan-1-amine
CID 63348400
1-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]ethanone
CID 121095143
1-[4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
CID 42760505
[4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-cyclopentylmethanone
CID 4538482
[(3S)-3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-cyclopropylmethanone
CID 7216459
4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol
CID 83201685
[(3S)-3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-cyclobutylmethanone
CID 812500
[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-(3-methylpyrrolidin-1-yl)methanone
CID 71456522
[(2R)-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-cyclopentylmethanone
CID 813048
[(2S)-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-cyclopentylmethanone
CID 813050

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-5-[(2S)-pyrrolidin-1-ium-2-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(3-chlorophenyl)-5-[(2S)-pyrrolidin-1-ium-2-yl]-1,2,4-oxadiazole (CID 6946164) is 3-(3-chlorophenyl)-5-[(2S)-pyrrolidin-1-ium-2-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-chlorophenyl)-5-[(2S)-pyrrolidin-1-ium-2-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-chlorophenyl)-5-[(2S)-pyrrolidin-1-ium-2-yl]-1,2,4-oxadiazole is Clc1cccc(-c2noc([C@@H]3CCC[NH2+]3)n2)c1.
What is the InChIKey of 3-(3-chlorophenyl)-5-[(2S)-pyrrolidin-1-ium-2-yl]-1,2,4-oxadiazole?
The InChIKey is NPMYWCOYBYGCSM-JTQLQIEISA-O. The full InChI is InChI=1S/C12H12ClN3O/c13-9-4-1-3-8(7-9)11-15-12(17-16-11)10-5-2-6-14-10/h1,3-4,7,10,14H,2,5-6H2/p+1/t10-/m0/s1.
What are the key properties of 3-(3-chlorophenyl)-5-[(2S)-pyrrolidin-1-ium-2-yl]-1,2,4-oxadiazole?
3-(3-chlorophenyl)-5-[(2S)-pyrrolidin-1-ium-2-yl]-1,2,4-oxadiazole has a molecular weight of 250.71 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-5-[(2S)-pyrrolidin-1-ium-2-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 6946164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).