[2-(2,6-diethylanilino)-2-oxoethyl] 1-(4,4,4-trifluoro-3-oxobut-1-enyl)pyrrolidine-2-carboxylate

C21H25F3N2O4 — CID 3296317

IUPAC[2-(2,6-diethylanilino)-2-oxoethyl] 1-(4,4,4-trifluoro-3-oxobut-1-enyl)pyrrolidine-2-carboxylate
SMILESCCc1cccc(CC)c1NC(=O)COC(=O)C1CCCN1C=CC(=O)C(F)(F)F
InChIInChI=1S/C21H25F3N2O4/c1-3-14-7-5-8-15(4-2)19(14)25-18(28)13-30-20(29)16-9-6-11-26(16)12-10-17(27)21(22,23)24/h5,7-8,10,12,16H,3-4,6,9,11,13H2,1-2H3,(H,25,28)
InChIKeyILHAFEDGZVFLQF-UHFFFAOYSA-N
MW426.44 g/mol
LogP3.40
Rot. Bonds8

About [2-(2,6-diethylanilino)-2-oxoethyl] 1-(4,4,4-trifluoro-3-oxobut-1-enyl)pyrrolidine-2-carboxylate

[2-(2,6-diethylanilino)-2-oxoethyl] 1-(4,4,4-trifluoro-3-oxobut-1-enyl)pyrrolidine-2-carboxylate (PubChem CID 3296317) has the molecular formula C21H25F3N2O4 and a molecular weight of 426.44 g/mol. Its IUPAC name is [2-(2,6-diethylanilino)-2-oxoethyl] 1-(4,4,4-trifluoro-3-oxobut-1-enyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-(2,6-diethylanilino)-2-oxoethyl] 1-(4,4,4-trifluoro-3-oxobut-1-enyl)pyrrolidine-2-carboxylate
PubChem CID3296317
Molecular FormulaC21H25F3N2O4
Molecular Weight426.44 g/mol
Exact Mass426.18
IUPAC Name[2-(2,6-diethylanilino)-2-oxoethyl] 1-(4,4,4-trifluoro-3-oxobut-1-enyl)pyrrolidine-2-carboxylate
SMILESCCc1cccc(CC)c1NC(=O)COC(=O)C1CCCN1C=CC(=O)C(F)(F)F
InChIInChI=1S/C21H25F3N2O4/c1-3-14-7-5-8-15(4-2)19(14)25-18(28)13-30-20(29)16-9-6-11-26(16)12-10-17(27)21(22,23)24/h5,7-8,10,12,16H,3-4,6,9,11,13H2,1-2H3,(H,25,28)
InChIKeyILHAFEDGZVFLQF-UHFFFAOYSA-N
XLogP3.40
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(2,6-diethylanilino)-2-oxoethyl] 1-(4,4,4-trifluoro-3-oxobut-1-enyl)pyrrolidine-2-carboxylate?
The IUPAC name of [2-(2,6-diethylanilino)-2-oxoethyl] 1-(4,4,4-trifluoro-3-oxobut-1-enyl)pyrrolidine-2-carboxylate (CID 3296317) is [2-(2,6-diethylanilino)-2-oxoethyl] 1-(4,4,4-trifluoro-3-oxobut-1-enyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for [2-(2,6-diethylanilino)-2-oxoethyl] 1-(4,4,4-trifluoro-3-oxobut-1-enyl)pyrrolidine-2-carboxylate?
The canonical SMILES for [2-(2,6-diethylanilino)-2-oxoethyl] 1-(4,4,4-trifluoro-3-oxobut-1-enyl)pyrrolidine-2-carboxylate is CCc1cccc(CC)c1NC(=O)COC(=O)C1CCCN1C=CC(=O)C(F)(F)F.
What is the InChIKey of [2-(2,6-diethylanilino)-2-oxoethyl] 1-(4,4,4-trifluoro-3-oxobut-1-enyl)pyrrolidine-2-carboxylate?
The InChIKey is ILHAFEDGZVFLQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N2O4/c1-3-14-7-5-8-15(4-2)19(14)25-18(28)13-30-20(29)16-9-6-11-26(16)12-10-17(27)21(22,23)24/h5,7-8,10,12,16H,3-4,6,9,11,13H2,1-2H3,(H,25,28).
What are the key properties of [2-(2,6-diethylanilino)-2-oxoethyl] 1-(4,4,4-trifluoro-3-oxobut-1-enyl)pyrrolidine-2-carboxylate?
[2-(2,6-diethylanilino)-2-oxoethyl] 1-(4,4,4-trifluoro-3-oxobut-1-enyl)pyrrolidine-2-carboxylate has a molecular weight of 426.44 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-diethylanilino)-2-oxoethyl] 1-(4,4,4-trifluoro-3-oxobut-1-enyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 3296317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).