ethyl 2-[3-(furan-3-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate

C12H14N2O4 — CID 79471494

IUPACethyl 2-[3-(furan-3-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)c1nc(-c2ccoc2)no1
InChIInChI=1S/C12H14N2O4/c1-4-17-11(15)12(2,3)10-13-9(14-18-10)8-5-6-16-7-8/h5-7H,4H2,1-3H3
InChIKeyKNYBOPNFAGFLLG-UHFFFAOYSA-N
MW250.25 g/mol
LogP2.17
Rot. Bonds4

About ethyl 2-[3-(furan-3-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate

ethyl 2-[3-(furan-3-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate (PubChem CID 79471494) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is ethyl 2-[3-(furan-3-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[3-(furan-3-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate
PubChem CID79471494
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Nameethyl 2-[3-(furan-3-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)c1nc(-c2ccoc2)no1
InChIInChI=1S/C12H14N2O4/c1-4-17-11(15)12(2,3)10-13-9(14-18-10)8-5-6-16-7-8/h5-7H,4H2,1-3H3
InChIKeyKNYBOPNFAGFLLG-UHFFFAOYSA-N
XLogP2.17
TPSA78.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-furylmethyl)-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]ethanamine
CID 50959841
tert-butyl N-[1-[5-(furan-3-yl)-1,2,4-oxadiazol-3-yl]cyclobutyl]carbamate
CID 72019379
3-(3-(Furan-3-yl)-1,2,4-oxadiazol-5-yl)propanoic acid
CID 44542618
5-(Furan-3-yl)-1,2,4-oxadiazol-3-amine
CID 63691895
3-Chloro-5-(furan-3-yl)-1,2,4-oxadiazole
CID 71758581
3-[3-(Furan-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine hydrochloride
CID 165951199
5-[5-(Furan-3-YL)-1,2,4-oxadiazol-3-YL]-1-methyl-1,2-dihydropyridin-2-one
CID 53156536
5-[1-(Furan-3-ylmethyl)azetidin-3-yl]-3-methyl-1,2,4-oxadiazole
CID 49745002
3-[[5-(Furan-3-yl)-1,2,4-oxadiazol-3-yl]methyl-methylamino]propanenitrile
CID 72107951
1,1,1-Trifluoro-3-[3-(furan-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 64145932
1,1,1-Trifluoro-3-[3-(furan-3-yl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 64146043
1,1-Difluoro-3-[3-(furan-3-yl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 64146224

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(furan-3-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate?
The IUPAC name of ethyl 2-[3-(furan-3-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate (CID 79471494) is ethyl 2-[3-(furan-3-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[3-(furan-3-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[3-(furan-3-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate is CCOC(=O)C(C)(C)c1nc(-c2ccoc2)no1.
What is the InChIKey of ethyl 2-[3-(furan-3-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate?
The InChIKey is KNYBOPNFAGFLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-4-17-11(15)12(2,3)10-13-9(14-18-10)8-5-6-16-7-8/h5-7H,4H2,1-3H3.
What are the key properties of ethyl 2-[3-(furan-3-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate?
ethyl 2-[3-(furan-3-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate has a molecular weight of 250.25 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(furan-3-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate is sourced from PubChem (CID 79471494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).