2-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)benzoic acid

C13H13N3O3 — CID 116808545

IUPAC2-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)benzoic acid
SMILESO=C(O)c1ccccc1-c1nc(N2CCCC2)no1
InChIInChI=1S/C13H13N3O3/c17-12(18)10-6-2-1-5-9(10)11-14-13(15-19-11)16-7-3-4-8-16/h1-2,5-6H,3-4,7-8H2,(H,17,18)
InChIKeyFQUCPJQVQJWGJQ-UHFFFAOYSA-N
MW259.26 g/mol
LogP2.04
Rot. Bonds3

About 2-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)benzoic acid

2-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)benzoic acid (PubChem CID 116808545) has the molecular formula C13H13N3O3 and a molecular weight of 259.26 g/mol. Its IUPAC name is 2-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)benzoic acid.

Molecular Properties

Compound Name2-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)benzoic acid
PubChem CID116808545
Molecular FormulaC13H13N3O3
Molecular Weight259.26 g/mol
Exact Mass259.10
IUPAC Name2-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)benzoic acid
SMILESO=C(O)c1ccccc1-c1nc(N2CCCC2)no1
InChIInChI=1S/C13H13N3O3/c17-12(18)10-6-2-1-5-9(10)11-14-13(15-19-11)16-7-3-4-8-16/h1-2,5-6H,3-4,7-8H2,(H,17,18)
InChIKeyFQUCPJQVQJWGJQ-UHFFFAOYSA-N
XLogP2.04
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-6-methylphenol
CID 136994446
[1-(5-phenyl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 133481699
2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 2480918
2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoic acid
CID 29078211
1-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)piperazin-1-yl]-2-pyrrolidin-1-ylethanone
CID 133482892
2-fluoro-6-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)benzonitrile
CID 106527582
[2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-piperidin-1-ylmethanone
CID 3445328
2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 23008025
2-[3-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]benzoic acid
CID 97057770
2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 63891488
2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 136984590
4-chloro-3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)aniline
CID 116806560

Frequently Asked Questions

What is the IUPAC name of 2-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)benzoic acid?
The IUPAC name of 2-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)benzoic acid (CID 116808545) is 2-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)benzoic acid.
What is the SMILES notation for 2-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)benzoic acid?
The canonical SMILES for 2-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)benzoic acid is O=C(O)c1ccccc1-c1nc(N2CCCC2)no1.
What is the InChIKey of 2-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)benzoic acid?
The InChIKey is FQUCPJQVQJWGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c17-12(18)10-6-2-1-5-9(10)11-14-13(15-19-11)16-7-3-4-8-16/h1-2,5-6H,3-4,7-8H2,(H,17,18).
What are the key properties of 2-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)benzoic acid?
2-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)benzoic acid has a molecular weight of 259.26 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)benzoic acid is sourced from PubChem (CID 116808545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).