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

C14H17N3O3 — CID 62932852

IUPAC3,3-dimethyl-4-[3-(pyridin-2-ylmethyl)-1,2,4-oxadiazol-5-yl]butanoic acid
SMILESCC(C)(CC(=O)O)Cc1nc(Cc2ccccn2)no1
InChIInChI=1S/C14H17N3O3/c1-14(2,9-13(18)19)8-12-16-11(17-20-12)7-10-5-3-4-6-15-10/h3-6H,7-9H2,1-2H3,(H,18,19)
InChIKeyYHZLFKUJPIQKGV-UHFFFAOYSA-N
MW275.31 g/mol
LogP2.10
Rot. Bonds6

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

3,3-dimethyl-4-[3-(pyridin-2-ylmethyl)-1,2,4-oxadiazol-5-yl]butanoic acid (PubChem CID 62932852) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 3,3-dimethyl-4-[3-(pyridin-2-ylmethyl)-1,2,4-oxadiazol-5-yl]butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-4-[3-(pyridin-2-ylmethyl)-1,2,4-oxadiazol-5-yl]butanoic acid
PubChem CID62932852
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name3,3-dimethyl-4-[3-(pyridin-2-ylmethyl)-1,2,4-oxadiazol-5-yl]butanoic acid
SMILESCC(C)(CC(=O)O)Cc1nc(Cc2ccccn2)no1
InChIInChI=1S/C14H17N3O3/c1-14(2,9-13(18)19)8-12-16-11(17-20-12)7-10-5-3-4-6-15-10/h3-6H,7-9H2,1-2H3,(H,18,19)
InChIKeyYHZLFKUJPIQKGV-UHFFFAOYSA-N
XLogP2.10
TPSA89.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3,3-dimethyl-4-[3-(pyridin-2-ylmethyl)-1,2,4-oxadiazol-5-yl]butanoic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[3-(pyridin-2-ylmethyl)-1,2,4-oxadiazol-5-yl]acetate
CID 79474343
ethyl 2-methyl-2-[3-(pyridin-2-ylmethyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 79471489
ethyl 2-[3-(pyridin-2-ylmethyl)-1,2,4-oxadiazol-5-yl]acetate
CID 79474342
methyl 3,3-dimethyl-4-[3-[5-(pyridin-2-ylamino)pentyl]-1,2,4-oxadiazol-5-yl]butanoate
CID 21064625
3,3-dimethyl-4-[3-(4-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]butanoic acid
CID 63840927
4-[3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutanoic acid
CID 65139112
1-methoxy-N-methyl-3-[3-(pyridin-2-ylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 63347758
N-propyl-1-[3-(pyridin-2-ylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 63348226
3,3-dimethyl-4-[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]butanoic acid
CID 65196563
[3-(pyridin-2-ylmethyl)-1,2,4-oxadiazol-5-yl]hydrazine
CID 62596515
4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutanoic acid
CID 62934063
5-[3-(pyridin-2-ylmethyl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid
CID 102689831

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-[3-(pyridin-2-ylmethyl)-1,2,4-oxadiazol-5-yl]butanoic acid?
The IUPAC name of 3,3-dimethyl-4-[3-(pyridin-2-ylmethyl)-1,2,4-oxadiazol-5-yl]butanoic acid (CID 62932852) is 3,3-dimethyl-4-[3-(pyridin-2-ylmethyl)-1,2,4-oxadiazol-5-yl]butanoic acid.
What is the SMILES notation for 3,3-dimethyl-4-[3-(pyridin-2-ylmethyl)-1,2,4-oxadiazol-5-yl]butanoic acid?
The canonical SMILES for 3,3-dimethyl-4-[3-(pyridin-2-ylmethyl)-1,2,4-oxadiazol-5-yl]butanoic acid is CC(C)(CC(=O)O)Cc1nc(Cc2ccccn2)no1.
What is the InChIKey of 3,3-dimethyl-4-[3-(pyridin-2-ylmethyl)-1,2,4-oxadiazol-5-yl]butanoic acid?
The InChIKey is YHZLFKUJPIQKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-14(2,9-13(18)19)8-12-16-11(17-20-12)7-10-5-3-4-6-15-10/h3-6H,7-9H2,1-2H3,(H,18,19).
What are the key properties of 3,3-dimethyl-4-[3-(pyridin-2-ylmethyl)-1,2,4-oxadiazol-5-yl]butanoic acid?
3,3-dimethyl-4-[3-(pyridin-2-ylmethyl)-1,2,4-oxadiazol-5-yl]butanoic acid has a molecular weight of 275.31 g/mol, XLogP of 2.10, 6 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-(pyridin-2-ylmethyl)-1,2,4-oxadiazol-5-yl]butanoic acid is sourced from PubChem (CID 62932852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).