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

C12H12N2O3 — CID 39870393

IUPAC3-(3-benzyl-1,2,4-oxadiazol-5-yl)propanoic acid
SMILESO=C(O)CCc1nc(Cc2ccccc2)no1
InChIInChI=1S/C12H12N2O3/c15-12(16)7-6-11-13-10(14-17-11)8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,15,16)
InChIKeyIINWBGQLOLGBLM-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.68
Rot. Bonds5

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

3-(3-benzyl-1,2,4-oxadiazol-5-yl)propanoic acid (PubChem CID 39870393) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is 3-(3-benzyl-1,2,4-oxadiazol-5-yl)propanoic acid.

Molecular Properties

Compound Name3-(3-benzyl-1,2,4-oxadiazol-5-yl)propanoic acid
PubChem CID39870393
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name3-(3-benzyl-1,2,4-oxadiazol-5-yl)propanoic acid
SMILESO=C(O)CCc1nc(Cc2ccccc2)no1
InChIInChI=1S/C12H12N2O3/c15-12(16)7-6-11-13-10(14-17-11)8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,15,16)
InChIKeyIINWBGQLOLGBLM-UHFFFAOYSA-N
XLogP1.68
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-benzyl-1,2,4-oxadiazol-5-yl)propanoic acid?
The IUPAC name of 3-(3-benzyl-1,2,4-oxadiazol-5-yl)propanoic acid (CID 39870393) is 3-(3-benzyl-1,2,4-oxadiazol-5-yl)propanoic acid.
What is the SMILES notation for 3-(3-benzyl-1,2,4-oxadiazol-5-yl)propanoic acid?
The canonical SMILES for 3-(3-benzyl-1,2,4-oxadiazol-5-yl)propanoic acid is O=C(O)CCc1nc(Cc2ccccc2)no1.
What is the InChIKey of 3-(3-benzyl-1,2,4-oxadiazol-5-yl)propanoic acid?
The InChIKey is IINWBGQLOLGBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c15-12(16)7-6-11-13-10(14-17-11)8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,15,16).
What are the key properties of 3-(3-benzyl-1,2,4-oxadiazol-5-yl)propanoic acid?
3-(3-benzyl-1,2,4-oxadiazol-5-yl)propanoic acid has a molecular weight of 232.24 g/mol, XLogP of 1.68, 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)propanoic acid is sourced from PubChem (CID 39870393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).