ethyl 3-methyl-2-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]butanoate

C14H18N2O4 — CID 104798263

IUPACethyl 3-methyl-2-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]butanoate
SMILESCCOC(=O)C(c1nc(-c2occc2C)no1)C(C)C
InChIInChI=1S/C14H18N2O4/c1-5-18-14(17)10(8(2)3)13-15-12(16-20-13)11-9(4)6-7-19-11/h6-8,10H,5H2,1-4H3
InChIKeyMDWAYBTYJOHEHH-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.94
Rot. Bonds5

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

ethyl 3-methyl-2-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]butanoate (PubChem CID 104798263) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is ethyl 3-methyl-2-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]butanoate.

Molecular Properties

Compound Nameethyl 3-methyl-2-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]butanoate
PubChem CID104798263
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Nameethyl 3-methyl-2-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]butanoate
SMILESCCOC(=O)C(c1nc(-c2occc2C)no1)C(C)C
InChIInChI=1S/C14H18N2O4/c1-5-18-14(17)10(8(2)3)13-15-12(16-20-13)11-9(4)6-7-19-11/h6-8,10H,5H2,1-4H3
InChIKeyMDWAYBTYJOHEHH-UHFFFAOYSA-N
XLogP2.94
TPSA78.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-methyl-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]butanoate
CID 79481020
2-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]pentan-3-one
CID 104807574
ethyl 3-methyl-2-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)butanoate
CID 79475145
(1S,2S)-2-methyl-1-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 104900335
ethyl 3-(3-methylfuran-2-yl)-1,2,4-oxadiazole-5-carboxylate
CID 104798232
ethyl 2-(3-benzyl-1,2,4-oxadiazol-5-yl)-3-methylbutanoate
CID 79481197
ethyl 4-methyl-2-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]pentanoate
CID 104789036
2-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]-1-phenylpropan-1-ol
CID 104847382
3,3-dimethyl-1-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 113455522
ethyl 3-methyl-2-[3-(4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]butanoate
CID 79481673
ethyl 3-methyl-2-(3-morpholin-4-yl-1,2,4-oxadiazol-5-yl)butanoate
CID 116808604
5-(chloromethyl)-3-(3-methylfuran-2-yl)-1,2,4-oxadiazole
CID 104797636

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-2-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]butanoate?
The IUPAC name of ethyl 3-methyl-2-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]butanoate (CID 104798263) is ethyl 3-methyl-2-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]butanoate.
What is the SMILES notation for ethyl 3-methyl-2-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]butanoate?
The canonical SMILES for ethyl 3-methyl-2-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]butanoate is CCOC(=O)C(c1nc(-c2occc2C)no1)C(C)C.
What is the InChIKey of ethyl 3-methyl-2-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]butanoate?
The InChIKey is MDWAYBTYJOHEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-5-18-14(17)10(8(2)3)13-15-12(16-20-13)11-9(4)6-7-19-11/h6-8,10H,5H2,1-4H3.
What are the key properties of ethyl 3-methyl-2-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]butanoate?
ethyl 3-methyl-2-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]butanoate has a molecular weight of 278.31 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-2-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]butanoate is sourced from PubChem (CID 104798263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).