4-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutanoic acid

C15H17FN2O3 — CID 62934394

IUPAC4-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutanoic acid
SMILESCc1ccc(-c2noc(CC(C)(C)CC(=O)O)n2)cc1F
InChIInChI=1S/C15H17FN2O3/c1-9-4-5-10(6-11(9)16)14-17-12(21-18-14)7-15(2,3)8-13(19)20/h4-6H,7-8H2,1-3H3,(H,19,20)
InChIKeyDTJKNZRJLKUBRG-UHFFFAOYSA-N
MW292.31 g/mol
LogP3.23
Rot. Bonds5

About 4-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutanoic acid

4-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutanoic acid (PubChem CID 62934394) has the molecular formula C15H17FN2O3 and a molecular weight of 292.31 g/mol. Its IUPAC name is 4-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutanoic acid
PubChem CID62934394
Molecular FormulaC15H17FN2O3
Molecular Weight292.31 g/mol
Exact Mass292.12
IUPAC Name4-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutanoic acid
SMILESCc1ccc(-c2noc(CC(C)(C)CC(=O)O)n2)cc1F
InChIInChI=1S/C15H17FN2O3/c1-9-4-5-10(6-11(9)16)14-17-12(21-18-14)7-15(2,3)8-13(19)20/h4-6H,7-8H2,1-3H3,(H,19,20)
InChIKeyDTJKNZRJLKUBRG-UHFFFAOYSA-N
XLogP3.23
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]acetic acid
CID 61273245
4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutanoic acid
CID 62934063
3,3-dimethyl-4-[3-(4-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]butanoic acid
CID 63840927
1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 63345348
[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(trifluoromethyl)benzoate
CID 46519572
N-(3-aminopropyl)-3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 119406192
3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid
CID 16779155
3,3-dimethyl-4-[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]butanoic acid
CID 65196563
2-[3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl-(2-methylpropyl)amino]acetic acid
CID 119193449
N-benzyl-2-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetamide
CID 55571061
N-(2,6-dimethylphenyl)-2-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetamide
CID 46581049
1-[3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl-methylamino]-2-methylpropan-2-ol
CID 111336146

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutanoic acid?
The IUPAC name of 4-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutanoic acid (CID 62934394) is 4-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 4-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutanoic acid?
The canonical SMILES for 4-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutanoic acid is Cc1ccc(-c2noc(CC(C)(C)CC(=O)O)n2)cc1F.
What is the InChIKey of 4-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutanoic acid?
The InChIKey is DTJKNZRJLKUBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O3/c1-9-4-5-10(6-11(9)16)14-17-12(21-18-14)7-15(2,3)8-13(19)20/h4-6H,7-8H2,1-3H3,(H,19,20).
What are the key properties of 4-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutanoic acid?
4-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutanoic acid has a molecular weight of 292.31 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 62934394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).