diethyl 2-(1H-pyrrol-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanedioate

C13H15F3N2O5 — CID 164675738

IUPACdiethyl 2-(1H-pyrrol-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanedioate
SMILESCCOC(=O)C(NC(=O)C(F)(F)F)(C(=O)OCC)c1ccc[nH]1
InChIInChI=1S/C13H15F3N2O5/c1-3-22-10(20)12(11(21)23-4-2,8-6-5-7-17-8)18-9(19)13(14,15)16/h5-7,17H,3-4H2,1-2H3,(H,18,19)
InChIKeyVGCJJJRPVQOLPZ-UHFFFAOYSA-N
MW336.27 g/mol
LogP1.01
Rot. Bonds6

About diethyl 2-(1H-pyrrol-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanedioate

diethyl 2-(1H-pyrrol-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanedioate (PubChem CID 164675738) has the molecular formula C13H15F3N2O5 and a molecular weight of 336.27 g/mol. Its IUPAC name is diethyl 2-(1H-pyrrol-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanedioate.

Molecular Properties

Compound Namediethyl 2-(1H-pyrrol-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanedioate
PubChem CID164675738
Molecular FormulaC13H15F3N2O5
Molecular Weight336.27 g/mol
Exact Mass336.09
IUPAC Namediethyl 2-(1H-pyrrol-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanedioate
SMILESCCOC(=O)C(NC(=O)C(F)(F)F)(C(=O)OCC)c1ccc[nH]1
InChIInChI=1S/C13H15F3N2O5/c1-3-22-10(20)12(11(21)23-4-2,8-6-5-7-17-8)18-9(19)13(14,15)16/h5-7,17H,3-4H2,1-2H3,(H,18,19)
InChIKeyVGCJJJRPVQOLPZ-UHFFFAOYSA-N
XLogP1.01
TPSA97.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.27
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze diethyl 2-(1H-pyrrol-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(1H-pyrrol-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanedioate?
The IUPAC name of diethyl 2-(1H-pyrrol-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanedioate (CID 164675738) is diethyl 2-(1H-pyrrol-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanedioate.
What is the SMILES notation for diethyl 2-(1H-pyrrol-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanedioate?
The canonical SMILES for diethyl 2-(1H-pyrrol-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanedioate is CCOC(=O)C(NC(=O)C(F)(F)F)(C(=O)OCC)c1ccc[nH]1.
What is the InChIKey of diethyl 2-(1H-pyrrol-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanedioate?
The InChIKey is VGCJJJRPVQOLPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O5/c1-3-22-10(20)12(11(21)23-4-2,8-6-5-7-17-8)18-9(19)13(14,15)16/h5-7,17H,3-4H2,1-2H3,(H,18,19).
What are the key properties of diethyl 2-(1H-pyrrol-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanedioate?
diethyl 2-(1H-pyrrol-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanedioate has a molecular weight of 336.27 g/mol, XLogP of 1.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(1H-pyrrol-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanedioate is sourced from PubChem (CID 164675738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).