[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate

C18H20F3N3O6 — CID 46621245

IUPAC[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCOc1ccc(N2CC(C(=O)OCC(=O)NC(=O)NCC(F)(F)F)CC2=O)cc1
InChIInChI=1S/C18H20F3N3O6/c1-2-29-13-5-3-12(4-6-13)24-8-11(7-15(24)26)16(27)30-9-14(25)23-17(28)22-10-18(19,20)21/h3-6,11H,2,7-10H2,1H3,(H2,22,23,25,28)
InChIKeyKAEPAZIKMAHOSC-UHFFFAOYSA-N
MW431.37 g/mol
LogP1.37
Rot. Bonds7

About [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate

[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 46621245) has the molecular formula C18H20F3N3O6 and a molecular weight of 431.37 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID46621245
Molecular FormulaC18H20F3N3O6
Molecular Weight431.37 g/mol
Exact Mass431.13
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCOc1ccc(N2CC(C(=O)OCC(=O)NC(=O)NCC(F)(F)F)CC2=O)cc1
InChIInChI=1S/C18H20F3N3O6/c1-2-29-13-5-3-12(4-6-13)24-8-11(7-15(24)26)16(27)30-9-14(25)23-17(28)22-10-18(19,20)21/h3-6,11H,2,7-10H2,1H3,(H2,22,23,25,28)
InChIKeyKAEPAZIKMAHOSC-UHFFFAOYSA-N
XLogP1.37
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.37
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8945934
[2-(ethylcarbamoylamino)-2-oxoethyl] (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7871489
[2-(2-ethoxyanilino)-2-oxoethyl] (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 29312460
[2-(2-ethylanilino)-2-oxoethyl] (3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7282863
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] (3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 29312387
[2-(methylcarbamoylamino)-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8524450
[2-(tert-butylcarbamoylamino)-2-oxoethyl] (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8015179
[2-(tert-butylcarbamoylamino)-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8524390
[2-(2,5-dichloroanilino)-2-oxoethyl] 1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 46794040
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 3431558
[2-(5-chloro-2-methylanilino)-2-oxoethyl] (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 29312418
[2-(4-ethoxyanilino)-2-oxoethyl] 1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 6494155

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate (CID 46621245) is [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate is CCOc1ccc(N2CC(C(=O)OCC(=O)NC(=O)NCC(F)(F)F)CC2=O)cc1.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is KAEPAZIKMAHOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O6/c1-2-29-13-5-3-12(4-6-13)24-8-11(7-15(24)26)16(27)30-9-14(25)23-17(28)22-10-18(19,20)21/h3-6,11H,2,7-10H2,1H3,(H2,22,23,25,28).
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 431.37 g/mol, XLogP of 1.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 46621245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).