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

C11H13F3N2O5 — CID 2962150

IUPACmethyl 4-(ethoxycarbonylamino)-2-methyl-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)NC1(C(F)(F)F)C(=O)NC(C)=C1C(=O)OC
InChIInChI=1S/C11H13F3N2O5/c1-4-21-9(19)16-10(11(12,13)14)6(7(17)20-3)5(2)15-8(10)18/h4H2,1-3H3,(H,15,18)(H,16,19)
InChIKeyUQWDYEJQTWTUHO-UHFFFAOYSA-N
MW310.23 g/mol
LogP0.61
Rot. Bonds3

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

methyl 4-(ethoxycarbonylamino)-2-methyl-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate (PubChem CID 2962150) has the molecular formula C11H13F3N2O5 and a molecular weight of 310.23 g/mol. Its IUPAC name is methyl 4-(ethoxycarbonylamino)-2-methyl-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(ethoxycarbonylamino)-2-methyl-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate
PubChem CID2962150
Molecular FormulaC11H13F3N2O5
Molecular Weight310.23 g/mol
Exact Mass310.08
IUPAC Namemethyl 4-(ethoxycarbonylamino)-2-methyl-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)NC1(C(F)(F)F)C(=O)NC(C)=C1C(=O)OC
InChIInChI=1S/C11H13F3N2O5/c1-4-21-9(19)16-10(11(12,13)14)6(7(17)20-3)5(2)15-8(10)18/h4H2,1-3H3,(H,15,18)(H,16,19)
InChIKeyUQWDYEJQTWTUHO-UHFFFAOYSA-N
XLogP0.61
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.23
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(ethoxycarbonylamino)-2-methyl-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 4-(ethoxycarbonylamino)-2-methyl-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate (CID 2962150) is methyl 4-(ethoxycarbonylamino)-2-methyl-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-(ethoxycarbonylamino)-2-methyl-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-(ethoxycarbonylamino)-2-methyl-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate is CCOC(=O)NC1(C(F)(F)F)C(=O)NC(C)=C1C(=O)OC.
What is the InChIKey of methyl 4-(ethoxycarbonylamino)-2-methyl-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate?
The InChIKey is UQWDYEJQTWTUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O5/c1-4-21-9(19)16-10(11(12,13)14)6(7(17)20-3)5(2)15-8(10)18/h4H2,1-3H3,(H,15,18)(H,16,19).
What are the key properties of methyl 4-(ethoxycarbonylamino)-2-methyl-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate?
methyl 4-(ethoxycarbonylamino)-2-methyl-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate has a molecular weight of 310.23 g/mol, XLogP of 0.61, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(ethoxycarbonylamino)-2-methyl-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 2962150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).