2-methyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butanoic acid

C13H14N2O3 — CID 174569483

IUPAC2-methyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butanoic acid
SMILESCC(CCc1nc(-c2ccccc2)no1)C(=O)O
InChIInChI=1S/C13H14N2O3/c1-9(13(16)17)7-8-11-14-12(15-18-11)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,16,17)
InChIKeyGQDHXSOMXIXRAR-UHFFFAOYSA-N
MW246.27 g/mol
LogP2.39
Rot. Bonds5

About 2-methyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butanoic acid

2-methyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butanoic acid (PubChem CID 174569483) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 2-methyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butanoic acid.

Molecular Properties

Compound Name2-methyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butanoic acid
PubChem CID174569483
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name2-methyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butanoic acid
SMILESCC(CCc1nc(-c2ccccc2)no1)C(=O)O
InChIInChI=1S/C13H14N2O3/c1-9(13(16)17)7-8-11-14-12(15-18-11)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,16,17)
InChIKeyGQDHXSOMXIXRAR-UHFFFAOYSA-N
XLogP2.39
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-4-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid
CID 174698707
2-(3-phenyl-1,2,4-oxadiazol-5-yl)acetic acid
CID 7017713
3-[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]-N-propan-2-ylpropanamide
CID 100762131
2-amino-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide
CID 83624712
N-benzhydryl-N-methyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
CID 46546217
3-phenyl-N-(1-phenylethyl)-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]propanamide
CID 83281075
N-[(2R)-butan-2-yl]-3-[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 100762142
N-benzhydryl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
CID 9192496
5-pentyl-3-phenyl-1,2,4-oxadiazole
CID 19658049
4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)butan-2-amine
CID 63347367
N-[2-(dimethylamino)-2-oxoethyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
CID 9481051
3-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-propylpropanamide
CID 3159509

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butanoic acid?
The IUPAC name of 2-methyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butanoic acid (CID 174569483) is 2-methyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butanoic acid.
What is the SMILES notation for 2-methyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butanoic acid?
The canonical SMILES for 2-methyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butanoic acid is CC(CCc1nc(-c2ccccc2)no1)C(=O)O.
What is the InChIKey of 2-methyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butanoic acid?
The InChIKey is GQDHXSOMXIXRAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-9(13(16)17)7-8-11-14-12(15-18-11)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,16,17).
What are the key properties of 2-methyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butanoic acid?
2-methyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butanoic acid has a molecular weight of 246.27 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butanoic acid is sourced from PubChem (CID 174569483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).