3-methyl-4-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]butanoic acid

C11H13N3O3 — CID 136984595

IUPAC3-methyl-4-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]butanoic acid
SMILESCC(CC(=O)O)Cc1nc(-c2ccc[nH]2)no1
InChIInChI=1S/C11H13N3O3/c1-7(6-10(15)16)5-9-13-11(14-17-9)8-3-2-4-12-8/h2-4,7,12H,5-6H2,1H3,(H,15,16)
InChIKeyPSNWJJCTNNRWAQ-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.72
Rot. Bonds5

About 3-methyl-4-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]butanoic acid

3-methyl-4-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]butanoic acid (PubChem CID 136984595) has the molecular formula C11H13N3O3 and a molecular weight of 235.24 g/mol. Its IUPAC name is 3-methyl-4-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]butanoic acid.

Molecular Properties

Compound Name3-methyl-4-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]butanoic acid
PubChem CID136984595
Molecular FormulaC11H13N3O3
Molecular Weight235.24 g/mol
Exact Mass235.10
IUPAC Name3-methyl-4-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]butanoic acid
SMILESCC(CC(=O)O)Cc1nc(-c2ccc[nH]2)no1
InChIInChI=1S/C11H13N3O3/c1-7(6-10(15)16)5-9-13-11(14-17-9)8-3-2-4-12-8/h2-4,7,12H,5-6H2,1H3,(H,15,16)
InChIKeyPSNWJJCTNNRWAQ-UHFFFAOYSA-N
XLogP1.72
TPSA92.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
CID 136984587
1-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 136984384
4-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanoic acid
CID 81491827
4-[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanoic acid
CID 66425004
3-methyl-4-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]butanoic acid
CID 113329320
3-hydroxy-4-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]butanenitrile
CID 136771001
4-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanoic acid
CID 114329415
1-cyclopropyl-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 136984473
N-[[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 136984338
3-methyl-4-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]butanoic acid
CID 62943721
4-[3-(2,3-dihydro-1H-inden-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutanoic acid
CID 65406523
5-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 136984329

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]butanoic acid?
The IUPAC name of 3-methyl-4-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]butanoic acid (CID 136984595) is 3-methyl-4-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]butanoic acid.
What is the SMILES notation for 3-methyl-4-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]butanoic acid?
The canonical SMILES for 3-methyl-4-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]butanoic acid is CC(CC(=O)O)Cc1nc(-c2ccc[nH]2)no1.
What is the InChIKey of 3-methyl-4-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]butanoic acid?
The InChIKey is PSNWJJCTNNRWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3/c1-7(6-10(15)16)5-9-13-11(14-17-9)8-3-2-4-12-8/h2-4,7,12H,5-6H2,1H3,(H,15,16).
What are the key properties of 3-methyl-4-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]butanoic acid?
3-methyl-4-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]butanoic acid has a molecular weight of 235.24 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]butanoic acid is sourced from PubChem (CID 136984595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).