ethyl 1-(1,2-oxazol-5-ylmethyl)-6-oxo-4-(trifluoromethyl)pyridine-3-carboxylate

C13H11F3N2O4 — CID 166372466

IUPACethyl 1-(1,2-oxazol-5-ylmethyl)-6-oxo-4-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccno2)c(=O)cc1C(F)(F)F
InChIInChI=1S/C13H11F3N2O4/c1-2-21-12(20)9-7-18(6-8-3-4-17-22-8)11(19)5-10(9)13(14,15)16/h3-5,7H,2,6H2,1H3
InChIKeyRISQCIRCPUDGRN-UHFFFAOYSA-N
MW316.24 g/mol
LogP2.08
Rot. Bonds4

About ethyl 1-(1,2-oxazol-5-ylmethyl)-6-oxo-4-(trifluoromethyl)pyridine-3-carboxylate

ethyl 1-(1,2-oxazol-5-ylmethyl)-6-oxo-4-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 166372466) has the molecular formula C13H11F3N2O4 and a molecular weight of 316.24 g/mol. Its IUPAC name is ethyl 1-(1,2-oxazol-5-ylmethyl)-6-oxo-4-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1,2-oxazol-5-ylmethyl)-6-oxo-4-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID166372466
Molecular FormulaC13H11F3N2O4
Molecular Weight316.24 g/mol
Exact Mass316.07
IUPAC Nameethyl 1-(1,2-oxazol-5-ylmethyl)-6-oxo-4-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccno2)c(=O)cc1C(F)(F)F
InChIInChI=1S/C13H11F3N2O4/c1-2-21-12(20)9-7-18(6-8-3-4-17-22-8)11(19)5-10(9)13(14,15)16/h3-5,7H,2,6H2,1H3
InChIKeyRISQCIRCPUDGRN-UHFFFAOYSA-N
XLogP2.08
TPSA74.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1,2-oxazol-5-ylmethyl)-6-oxo-4-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of ethyl 1-(1,2-oxazol-5-ylmethyl)-6-oxo-4-(trifluoromethyl)pyridine-3-carboxylate (CID 166372466) is ethyl 1-(1,2-oxazol-5-ylmethyl)-6-oxo-4-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 1-(1,2-oxazol-5-ylmethyl)-6-oxo-4-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 1-(1,2-oxazol-5-ylmethyl)-6-oxo-4-(trifluoromethyl)pyridine-3-carboxylate is CCOC(=O)c1cn(Cc2ccno2)c(=O)cc1C(F)(F)F.
What is the InChIKey of ethyl 1-(1,2-oxazol-5-ylmethyl)-6-oxo-4-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is RISQCIRCPUDGRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O4/c1-2-21-12(20)9-7-18(6-8-3-4-17-22-8)11(19)5-10(9)13(14,15)16/h3-5,7H,2,6H2,1H3.
What are the key properties of ethyl 1-(1,2-oxazol-5-ylmethyl)-6-oxo-4-(trifluoromethyl)pyridine-3-carboxylate?
ethyl 1-(1,2-oxazol-5-ylmethyl)-6-oxo-4-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 316.24 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1,2-oxazol-5-ylmethyl)-6-oxo-4-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 166372466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).