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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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).