ethyl 2-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]butanoate

C14H17N3O3 — CID 79474835

IUPACethyl 2-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]butanoate
SMILESCCOC(=O)C(CC)c1nc(Cc2cccnc2)no1
InChIInChI=1S/C14H17N3O3/c1-3-11(14(18)19-4-2)13-16-12(17-20-13)8-10-6-5-7-15-9-10/h5-7,9,11H,3-4,8H2,1-2H3
InChIKeyFGIMVEZOOZVTAY-UHFFFAOYSA-N
MW275.31 g/mol
LogP2.11
Rot. Bonds6

About ethyl 2-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]butanoate

ethyl 2-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]butanoate (PubChem CID 79474835) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is ethyl 2-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]butanoate.

Molecular Properties

Compound Nameethyl 2-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]butanoate
PubChem CID79474835
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Nameethyl 2-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]butanoate
SMILESCCOC(=O)C(CC)c1nc(Cc2cccnc2)no1
InChIInChI=1S/C14H17N3O3/c1-3-11(14(18)19-4-2)13-16-12(17-20-13)8-10-6-5-7-15-9-10/h5-7,9,11H,3-4,8H2,1-2H3
InChIKeyFGIMVEZOOZVTAY-UHFFFAOYSA-N
XLogP2.11
TPSA78.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-(3-propyl-1,2,4-oxadiazol-5-yl)butanoate
CID 79020202
1-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 62552583
ethyl 2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-yl]butanoate
CID 79474595
2-methyl-3-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]butanoic acid
CID 103500486
ethyl 2-(3-benzyl-1,2,4-oxadiazol-5-yl)-3-methylbutanoate
CID 79481197
ethyl 2-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]butanoate
CID 79475173
1-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 63344251
1-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344252
N-ethyl-2-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 62853169
2-phenyl-2-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 62884718
ethyl 2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoate
CID 79474742
N-propyl-1-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63352276

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]butanoate?
The IUPAC name of ethyl 2-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]butanoate (CID 79474835) is ethyl 2-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]butanoate.
What is the SMILES notation for ethyl 2-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]butanoate?
The canonical SMILES for ethyl 2-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]butanoate is CCOC(=O)C(CC)c1nc(Cc2cccnc2)no1.
What is the InChIKey of ethyl 2-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]butanoate?
The InChIKey is FGIMVEZOOZVTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-3-11(14(18)19-4-2)13-16-12(17-20-13)8-10-6-5-7-15-9-10/h5-7,9,11H,3-4,8H2,1-2H3.
What are the key properties of ethyl 2-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]butanoate?
ethyl 2-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]butanoate has a molecular weight of 275.31 g/mol, XLogP of 2.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]butanoate is sourced from PubChem (CID 79474835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).