ethyl 4-[[1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate

C20H18F2N2O4 — CID 46422511

IUPACethyl 4-[[1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2CC(=O)N(c3ccc(F)cc3F)C2)cc1
InChIInChI=1S/C20H18F2N2O4/c1-2-28-20(27)12-3-6-15(7-4-12)23-19(26)13-9-18(25)24(11-13)17-8-5-14(21)10-16(17)22/h3-8,10,13H,2,9,11H2,1H3,(H,23,26)
InChIKeyPNQMBEQUDPPDGG-UHFFFAOYSA-N
MW388.37 g/mol
LogP3.13
Rot. Bonds5

About ethyl 4-[[1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate

ethyl 4-[[1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate (PubChem CID 46422511) has the molecular formula C20H18F2N2O4 and a molecular weight of 388.37 g/mol. Its IUPAC name is ethyl 4-[[1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
PubChem CID46422511
Molecular FormulaC20H18F2N2O4
Molecular Weight388.37 g/mol
Exact Mass388.12
IUPAC Nameethyl 4-[[1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2CC(=O)N(c3ccc(F)cc3F)C2)cc1
InChIInChI=1S/C20H18F2N2O4/c1-2-28-20(27)12-3-6-15(7-4-12)23-19(26)13-9-18(25)24(11-13)17-8-5-14(21)10-16(17)22/h3-8,10,13H,2,9,11H2,1H3,(H,23,26)
InChIKeyPNQMBEQUDPPDGG-UHFFFAOYSA-N
XLogP3.13
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.37
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 50874002
ethyl 4-[[5-oxo-1-(2,4,6-trimethylphenyl)pyrrolidine-3-carbonyl]amino]benzoate
CID 113186826
ethyl 4-[[1-(4-acetylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 113188983
N-(4-cyanophenyl)-1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 46404023
ethyl 4-[[1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 46538983
methyl 4-[[5-oxo-1-(2,3,4-trifluorophenyl)pyrrolidine-3-carbonyl]amino]benzoate
CID 113192190
1-(2,4-difluorophenyl)-N-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55618657
1-(2,4-difluorophenyl)-N-(2-methyl-1,3-dioxoisoindol-5-yl)-5-oxopyrrolidine-3-carboxamide
CID 46404012
ethyl N-[1-[[1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methylpentan-2-yl]carbamate
CID 55654727
N-(2,5-diethoxyphenyl)-1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 46404018
ethyl 4-[4-[(4-cyanophenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
CID 113190637
ethyl 4-[[1-(4-cyanophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 113192053

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate (CID 46422511) is ethyl 4-[[1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C2CC(=O)N(c3ccc(F)cc3F)C2)cc1.
What is the InChIKey of ethyl 4-[[1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate?
The InChIKey is PNQMBEQUDPPDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N2O4/c1-2-28-20(27)12-3-6-15(7-4-12)23-19(26)13-9-18(25)24(11-13)17-8-5-14(21)10-16(17)22/h3-8,10,13H,2,9,11H2,1H3,(H,23,26).
What are the key properties of ethyl 4-[[1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate?
ethyl 4-[[1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate has a molecular weight of 388.37 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 46422511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).