3-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-methylbutanoic acid

C14H16N2O3 — CID 103500383

IUPAC3-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-methylbutanoic acid
SMILESCC(C(=O)O)C(C)c1nc(Cc2ccccc2)no1
InChIInChI=1S/C14H16N2O3/c1-9(10(2)14(17)18)13-15-12(16-19-13)8-11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3,(H,17,18)
InChIKeyKJCAMFMKOQFUII-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.48
Rot. Bonds5

About 3-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-methylbutanoic acid

3-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-methylbutanoic acid (PubChem CID 103500383) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 3-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-methylbutanoic acid.

Molecular Properties

Compound Name3-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-methylbutanoic acid
PubChem CID103500383
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name3-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-methylbutanoic acid
SMILESCC(C(=O)O)C(C)c1nc(Cc2ccccc2)no1
InChIInChI=1S/C14H16N2O3/c1-9(10(2)14(17)18)13-15-12(16-19-13)8-11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3,(H,17,18)
InChIKeyKJCAMFMKOQFUII-UHFFFAOYSA-N
XLogP2.48
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-3-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]butanoic acid
CID 103500449
2-methyl-3-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]butanoic acid
CID 103500486
3-(3-benzyl-1,2,4-oxadiazol-5-yl)-1,1,1-trifluorobutan-2-ol
CID 63744232
3-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-ethylbutan-2-amine
CID 63347609
2-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-methylpentan-3-amine
CID 55221452
ethyl 2-(3-benzyl-1,2,4-oxadiazol-5-yl)-3-methylbutanoate
CID 79481197
N-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]propan-2-amine
CID 119138999
2-amino-N-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-2-methylpropanamide
CID 119344366
N-[(1S)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]thiomorpholine-4-carboxamide
CID 96543683
1-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea
CID 111840880
2-amino-N-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]pentanamide
CID 119344382
4-[(1R)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-N-methylpiperazine-1-carboxamide
CID 94172116

Frequently Asked Questions

What is the IUPAC name of 3-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-methylbutanoic acid?
The IUPAC name of 3-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-methylbutanoic acid (CID 103500383) is 3-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-methylbutanoic acid.
What is the SMILES notation for 3-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-methylbutanoic acid?
The canonical SMILES for 3-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-methylbutanoic acid is CC(C(=O)O)C(C)c1nc(Cc2ccccc2)no1.
What is the InChIKey of 3-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-methylbutanoic acid?
The InChIKey is KJCAMFMKOQFUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-9(10(2)14(17)18)13-15-12(16-19-13)8-11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3,(H,17,18).
What are the key properties of 3-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-methylbutanoic acid?
3-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-methylbutanoic acid has a molecular weight of 260.29 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-methylbutanoic acid is sourced from PubChem (CID 103500383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).