3-(4-methyl-1,2,5-oxadiazol-3-yl)-2-(2-methylphenyl)propanoic acid

C13H14N2O3 — CID 79442429

IUPAC3-(4-methyl-1,2,5-oxadiazol-3-yl)-2-(2-methylphenyl)propanoic acid
SMILESCc1ccccc1C(Cc1nonc1C)C(=O)O
InChIInChI=1S/C13H14N2O3/c1-8-5-3-4-6-10(8)11(13(16)17)7-12-9(2)14-18-15-12/h3-6,11H,7H2,1-2H3,(H,16,17)
InChIKeyPVKHVRRBWPMTFO-UHFFFAOYSA-N
MW246.27 g/mol
LogP2.10
Rot. Bonds4

About 3-(4-methyl-1,2,5-oxadiazol-3-yl)-2-(2-methylphenyl)propanoic acid

3-(4-methyl-1,2,5-oxadiazol-3-yl)-2-(2-methylphenyl)propanoic acid (PubChem CID 79442429) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 3-(4-methyl-1,2,5-oxadiazol-3-yl)-2-(2-methylphenyl)propanoic acid.

Molecular Properties

Compound Name3-(4-methyl-1,2,5-oxadiazol-3-yl)-2-(2-methylphenyl)propanoic acid
PubChem CID79442429
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name3-(4-methyl-1,2,5-oxadiazol-3-yl)-2-(2-methylphenyl)propanoic acid
SMILESCc1ccccc1C(Cc1nonc1C)C(=O)O
InChIInChI=1S/C13H14N2O3/c1-8-5-3-4-6-10(8)11(13(16)17)7-12-9(2)14-18-15-12/h3-6,11H,7H2,1-2H3,(H,16,17)
InChIKeyPVKHVRRBWPMTFO-UHFFFAOYSA-N
XLogP2.10
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(dimethylamino)-2-(2-methylphenyl)-4-oxobutanoic acid
CID 82129376
(1R)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-(2-methylphenyl)ethanamine
CID 81374522
2-(2-chlorophenyl)-3-(3-methyl-2-pyridinyl)propanoic acid
CID 112650936
2-(2-methylphenyl)-3-(2-methyl-1,3-thiazol-4-yl)propanoic acid
CID 79421180
2-(2-methylphenyl)hexanedioic acid
CID 135381848
3-cyclopropyl-2-(2-methylphenyl)propanoic acid
CID 79441994
3-imidazo[1,2-a]pyridin-2-yl-2-(2-methylphenyl)propanoic acid
CID 79432572
2-(2-methylphenyl)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propanoic acid
CID 79423998
3-(4-ethoxy-3-methoxyphenyl)-2-(2-methylphenyl)propanoic acid
CID 165353920
3-(3-bromo-5-fluorophenyl)-2-(2-methylphenyl)propanoic acid
CID 79701593
3-(cyclopentylamino)-2-(2-methylphenyl)propanoic acid
CID 117244178
3-imidazo[2,1-b][1,3]thiazol-6-yl-2-(2-methylphenyl)propanoic acid
CID 115332537

Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-1,2,5-oxadiazol-3-yl)-2-(2-methylphenyl)propanoic acid?
The IUPAC name of 3-(4-methyl-1,2,5-oxadiazol-3-yl)-2-(2-methylphenyl)propanoic acid (CID 79442429) is 3-(4-methyl-1,2,5-oxadiazol-3-yl)-2-(2-methylphenyl)propanoic acid.
What is the SMILES notation for 3-(4-methyl-1,2,5-oxadiazol-3-yl)-2-(2-methylphenyl)propanoic acid?
The canonical SMILES for 3-(4-methyl-1,2,5-oxadiazol-3-yl)-2-(2-methylphenyl)propanoic acid is Cc1ccccc1C(Cc1nonc1C)C(=O)O.
What is the InChIKey of 3-(4-methyl-1,2,5-oxadiazol-3-yl)-2-(2-methylphenyl)propanoic acid?
The InChIKey is PVKHVRRBWPMTFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-8-5-3-4-6-10(8)11(13(16)17)7-12-9(2)14-18-15-12/h3-6,11H,7H2,1-2H3,(H,16,17).
What are the key properties of 3-(4-methyl-1,2,5-oxadiazol-3-yl)-2-(2-methylphenyl)propanoic acid?
3-(4-methyl-1,2,5-oxadiazol-3-yl)-2-(2-methylphenyl)propanoic acid has a molecular weight of 246.27 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-1,2,5-oxadiazol-3-yl)-2-(2-methylphenyl)propanoic acid is sourced from PubChem (CID 79442429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).