ethyl 5-[(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)methyl]furan-2-carboxylate

C14H18N2O5 — CID 75515592

IUPACethyl 5-[(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)methyl]furan-2-carboxylate
SMILESCCOC(=O)c1ccc(Cn2nc(C(C)(C)C)oc2=O)o1
InChIInChI=1S/C14H18N2O5/c1-5-19-11(17)10-7-6-9(20-10)8-16-13(18)21-12(15-16)14(2,3)4/h6-7H,5,8H2,1-4H3
InChIKeyKMKBLLKVSBIDEX-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.95
Rot. Bonds4

About ethyl 5-[(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)methyl]furan-2-carboxylate

ethyl 5-[(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)methyl]furan-2-carboxylate (PubChem CID 75515592) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is ethyl 5-[(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)methyl]furan-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)methyl]furan-2-carboxylate
PubChem CID75515592
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Nameethyl 5-[(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)methyl]furan-2-carboxylate
SMILESCCOC(=O)c1ccc(Cn2nc(C(C)(C)C)oc2=O)o1
InChIInChI=1S/C14H18N2O5/c1-5-19-11(17)10-7-6-9(20-10)8-16-13(18)21-12(15-16)14(2,3)4/h6-7H,5,8H2,1-4H3
InChIKeyKMKBLLKVSBIDEX-UHFFFAOYSA-N
XLogP1.95
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)methyl]furan-2-carboxylate?
The IUPAC name of ethyl 5-[(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)methyl]furan-2-carboxylate (CID 75515592) is ethyl 5-[(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)methyl]furan-2-carboxylate.
What is the SMILES notation for ethyl 5-[(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)methyl]furan-2-carboxylate?
The canonical SMILES for ethyl 5-[(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)methyl]furan-2-carboxylate is CCOC(=O)c1ccc(Cn2nc(C(C)(C)C)oc2=O)o1.
What is the InChIKey of ethyl 5-[(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)methyl]furan-2-carboxylate?
The InChIKey is KMKBLLKVSBIDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-5-19-11(17)10-7-6-9(20-10)8-16-13(18)21-12(15-16)14(2,3)4/h6-7H,5,8H2,1-4H3.
What are the key properties of ethyl 5-[(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)methyl]furan-2-carboxylate?
ethyl 5-[(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)methyl]furan-2-carboxylate has a molecular weight of 294.31 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)methyl]furan-2-carboxylate is sourced from PubChem (CID 75515592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).