methyl 2-methyl-5-oxo-4-(propanoylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate

C11H13F3N2O4 — CID 2997194

IUPACmethyl 2-methyl-5-oxo-4-(propanoylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate
SMILESCCC(=O)NC1(C(F)(F)F)C(=O)NC(C)=C1C(=O)OC
InChIInChI=1S/C11H13F3N2O4/c1-4-6(17)16-10(11(12,13)14)7(8(18)20-3)5(2)15-9(10)19/h4H2,1-3H3,(H,15,19)(H,16,17)
InChIKeyKKGFZANIZOYEMA-UHFFFAOYSA-N
MW294.23 g/mol
LogP0.39
Rot. Bonds3

About methyl 2-methyl-5-oxo-4-(propanoylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate

methyl 2-methyl-5-oxo-4-(propanoylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate (PubChem CID 2997194) has the molecular formula C11H13F3N2O4 and a molecular weight of 294.23 g/mol. Its IUPAC name is methyl 2-methyl-5-oxo-4-(propanoylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-5-oxo-4-(propanoylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate
PubChem CID2997194
Molecular FormulaC11H13F3N2O4
Molecular Weight294.23 g/mol
Exact Mass294.08
IUPAC Namemethyl 2-methyl-5-oxo-4-(propanoylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate
SMILESCCC(=O)NC1(C(F)(F)F)C(=O)NC(C)=C1C(=O)OC
InChIInChI=1S/C11H13F3N2O4/c1-4-6(17)16-10(11(12,13)14)7(8(18)20-3)5(2)15-9(10)19/h4H2,1-3H3,(H,15,19)(H,16,17)
InChIKeyKKGFZANIZOYEMA-UHFFFAOYSA-N
XLogP0.39
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.23
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-oxo-4-(propanoylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 2-methyl-5-oxo-4-(propanoylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate (CID 2997194) is methyl 2-methyl-5-oxo-4-(propanoylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 2-methyl-5-oxo-4-(propanoylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 2-methyl-5-oxo-4-(propanoylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate is CCC(=O)NC1(C(F)(F)F)C(=O)NC(C)=C1C(=O)OC.
What is the InChIKey of methyl 2-methyl-5-oxo-4-(propanoylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate?
The InChIKey is KKGFZANIZOYEMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O4/c1-4-6(17)16-10(11(12,13)14)7(8(18)20-3)5(2)15-9(10)19/h4H2,1-3H3,(H,15,19)(H,16,17).
What are the key properties of methyl 2-methyl-5-oxo-4-(propanoylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate?
methyl 2-methyl-5-oxo-4-(propanoylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate has a molecular weight of 294.23 g/mol, XLogP of 0.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-oxo-4-(propanoylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 2997194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).