3,3-dimethyl-4-[3-(4-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]butanoic acid

C14H17N3O3 — CID 63840927

IUPAC3,3-dimethyl-4-[3-(4-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]butanoic acid
SMILESCc1ccnc(-c2noc(CC(C)(C)CC(=O)O)n2)c1
InChIInChI=1S/C14H17N3O3/c1-9-4-5-15-10(6-9)13-16-11(20-17-13)7-14(2,3)8-12(18)19/h4-6H,7-8H2,1-3H3,(H,18,19)
InChIKeyPNGDCEBCXOCTGK-UHFFFAOYSA-N
MW275.31 g/mol
LogP2.48
Rot. Bonds5

About 3,3-dimethyl-4-[3-(4-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]butanoic acid

3,3-dimethyl-4-[3-(4-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]butanoic acid (PubChem CID 63840927) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 3,3-dimethyl-4-[3-(4-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-4-[3-(4-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]butanoic acid
PubChem CID63840927
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name3,3-dimethyl-4-[3-(4-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]butanoic acid
SMILESCc1ccnc(-c2noc(CC(C)(C)CC(=O)O)n2)c1
InChIInChI=1S/C14H17N3O3/c1-9-4-5-15-10(6-9)13-16-11(20-17-13)7-14(2,3)8-12(18)19/h4-6H,7-8H2,1-3H3,(H,18,19)
InChIKeyPNGDCEBCXOCTGK-UHFFFAOYSA-N
XLogP2.48
TPSA89.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-[3-(4-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]butanoic acid?
The IUPAC name of 3,3-dimethyl-4-[3-(4-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]butanoic acid (CID 63840927) is 3,3-dimethyl-4-[3-(4-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]butanoic acid.
What is the SMILES notation for 3,3-dimethyl-4-[3-(4-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]butanoic acid?
The canonical SMILES for 3,3-dimethyl-4-[3-(4-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]butanoic acid is Cc1ccnc(-c2noc(CC(C)(C)CC(=O)O)n2)c1.
What is the InChIKey of 3,3-dimethyl-4-[3-(4-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]butanoic acid?
The InChIKey is PNGDCEBCXOCTGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-9-4-5-15-10(6-9)13-16-11(20-17-13)7-14(2,3)8-12(18)19/h4-6H,7-8H2,1-3H3,(H,18,19).
What are the key properties of 3,3-dimethyl-4-[3-(4-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]butanoic acid?
3,3-dimethyl-4-[3-(4-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]butanoic acid has a molecular weight of 275.31 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-[3-(4-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]butanoic acid is sourced from PubChem (CID 63840927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).