3-[5-[(1-ethylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-3-yl]propanoic acid

C13H21N3O3 — CID 115077615

IUPAC3-[5-[(1-ethylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-3-yl]propanoic acid
SMILESCCN1CCC(Cc2nc(CCC(=O)O)no2)CC1
InChIInChI=1S/C13H21N3O3/c1-2-16-7-5-10(6-8-16)9-12-14-11(15-19-12)3-4-13(17)18/h10H,2-9H2,1H3,(H,17,18)
InChIKeyQXBVFVFBJNAFMV-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.36
Rot. Bonds6

About 3-[5-[(1-ethylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-3-yl]propanoic acid

3-[5-[(1-ethylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-3-yl]propanoic acid (PubChem CID 115077615) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 3-[5-[(1-ethylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[(1-ethylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-3-yl]propanoic acid
PubChem CID115077615
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name3-[5-[(1-ethylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-3-yl]propanoic acid
SMILESCCN1CCC(Cc2nc(CCC(=O)O)no2)CC1
InChIInChI=1S/C13H21N3O3/c1-2-16-7-5-10(6-8-16)9-12-14-11(15-19-12)3-4-13(17)18/h10H,2-9H2,1H3,(H,17,18)
InChIKeyQXBVFVFBJNAFMV-UHFFFAOYSA-N
XLogP1.36
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(1-ethylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-3-yl]propanoic acid?
The IUPAC name of 3-[5-[(1-ethylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-3-yl]propanoic acid (CID 115077615) is 3-[5-[(1-ethylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-[(1-ethylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-3-yl]propanoic acid?
The canonical SMILES for 3-[5-[(1-ethylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-3-yl]propanoic acid is CCN1CCC(Cc2nc(CCC(=O)O)no2)CC1.
What is the InChIKey of 3-[5-[(1-ethylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-3-yl]propanoic acid?
The InChIKey is QXBVFVFBJNAFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-2-16-7-5-10(6-8-16)9-12-14-11(15-19-12)3-4-13(17)18/h10H,2-9H2,1H3,(H,17,18).
What are the key properties of 3-[5-[(1-ethylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-3-yl]propanoic acid?
3-[5-[(1-ethylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-3-yl]propanoic acid has a molecular weight of 267.33 g/mol, XLogP of 1.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(1-ethylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-3-yl]propanoic acid is sourced from PubChem (CID 115077615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).