ethyl 3-(methylcarbamoyl)-5-(trifluoromethyl)-1,2-oxazole-4-carboxylate

C9H9F3N2O4 — CID 57331887

IUPACethyl 3-(methylcarbamoyl)-5-(trifluoromethyl)-1,2-oxazole-4-carboxylate
SMILESCCOC(=O)c1c(C(=O)NC)noc1C(F)(F)F
InChIInChI=1S/C9H9F3N2O4/c1-3-17-8(16)4-5(7(15)13-2)14-18-6(4)9(10,11)12/h3H2,1-2H3,(H,13,15)
InChIKeyKKBKFFFEMWTPLK-UHFFFAOYSA-N
MW266.17 g/mol
LogP1.23
Rot. Bonds3

About ethyl 3-(methylcarbamoyl)-5-(trifluoromethyl)-1,2-oxazole-4-carboxylate

ethyl 3-(methylcarbamoyl)-5-(trifluoromethyl)-1,2-oxazole-4-carboxylate (PubChem CID 57331887) has the molecular formula C9H9F3N2O4 and a molecular weight of 266.17 g/mol. Its IUPAC name is ethyl 3-(methylcarbamoyl)-5-(trifluoromethyl)-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(methylcarbamoyl)-5-(trifluoromethyl)-1,2-oxazole-4-carboxylate
PubChem CID57331887
Molecular FormulaC9H9F3N2O4
Molecular Weight266.17 g/mol
Exact Mass266.05
IUPAC Nameethyl 3-(methylcarbamoyl)-5-(trifluoromethyl)-1,2-oxazole-4-carboxylate
SMILESCCOC(=O)c1c(C(=O)NC)noc1C(F)(F)F
InChIInChI=1S/C9H9F3N2O4/c1-3-17-8(16)4-5(7(15)13-2)14-18-6(4)9(10,11)12/h3H2,1-2H3,(H,13,15)
InChIKeyKKBKFFFEMWTPLK-UHFFFAOYSA-N
XLogP1.23
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.17
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(methylcarbamoyl)-5-(trifluoromethyl)-1,2-oxazole-4-carboxylate?
The IUPAC name of ethyl 3-(methylcarbamoyl)-5-(trifluoromethyl)-1,2-oxazole-4-carboxylate (CID 57331887) is ethyl 3-(methylcarbamoyl)-5-(trifluoromethyl)-1,2-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 3-(methylcarbamoyl)-5-(trifluoromethyl)-1,2-oxazole-4-carboxylate?
The canonical SMILES for ethyl 3-(methylcarbamoyl)-5-(trifluoromethyl)-1,2-oxazole-4-carboxylate is CCOC(=O)c1c(C(=O)NC)noc1C(F)(F)F.
What is the InChIKey of ethyl 3-(methylcarbamoyl)-5-(trifluoromethyl)-1,2-oxazole-4-carboxylate?
The InChIKey is KKBKFFFEMWTPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O4/c1-3-17-8(16)4-5(7(15)13-2)14-18-6(4)9(10,11)12/h3H2,1-2H3,(H,13,15).
What are the key properties of ethyl 3-(methylcarbamoyl)-5-(trifluoromethyl)-1,2-oxazole-4-carboxylate?
ethyl 3-(methylcarbamoyl)-5-(trifluoromethyl)-1,2-oxazole-4-carboxylate has a molecular weight of 266.17 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(methylcarbamoyl)-5-(trifluoromethyl)-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 57331887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).