[2-(2,5-dimethoxyanilino)-2-oxoethyl] (3R)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate

C21H21FN2O6 — CID 9166789

IUPAC[2-(2,5-dimethoxyanilino)-2-oxoethyl] (3R)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccc(OC)c(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(F)cc3)C2)c1
InChIInChI=1S/C21H21FN2O6/c1-28-16-7-8-18(29-2)17(10-16)23-19(25)12-30-21(27)13-9-20(26)24(11-13)15-5-3-14(22)4-6-15/h3-8,10,13H,9,11-12H2,1-2H3,(H,23,25)/t13-/m1/s1
InChIKeyJLGPWMKOSKZISJ-CYBMUJFWSA-N
MW416.41 g/mol
LogP2.38
Rot. Bonds7

About [2-(2,5-dimethoxyanilino)-2-oxoethyl] (3R)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate

[2-(2,5-dimethoxyanilino)-2-oxoethyl] (3R)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 9166789) has the molecular formula C21H21FN2O6 and a molecular weight of 416.41 g/mol. Its IUPAC name is [2-(2,5-dimethoxyanilino)-2-oxoethyl] (3R)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(2,5-dimethoxyanilino)-2-oxoethyl] (3R)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID9166789
Molecular FormulaC21H21FN2O6
Molecular Weight416.41 g/mol
Exact Mass416.14
IUPAC Name[2-(2,5-dimethoxyanilino)-2-oxoethyl] (3R)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccc(OC)c(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(F)cc3)C2)c1
InChIInChI=1S/C21H21FN2O6/c1-28-16-7-8-18(29-2)17(10-16)23-19(25)12-30-21(27)13-9-20(26)24(11-13)15-5-3-14(22)4-6-15/h3-8,10,13H,9,11-12H2,1-2H3,(H,23,25)/t13-/m1/s1
InChIKeyJLGPWMKOSKZISJ-CYBMUJFWSA-N
XLogP2.38
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.41
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,5-dimethoxyphenyl)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 6484636
(3R)-N-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 39341475
[2-(4-methoxyanilino)-2-oxoethyl] (3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1084072
[2-(2,5-dimethoxyanilino)-2-oxoethyl] (3R)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1410943
[2-(2,5-difluoroanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 4857838
[2-(2-methoxyanilino)-2-oxoethyl] (3S)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7263899
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 23996294
[2-(4-fluoroanilino)-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7501170
[2-(4-fluoroanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 3879939
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] (3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 41110826
[2-(4-bromo-2-chloroanilino)-2-oxoethyl] (3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124581944
[2-(naphthalen-1-ylamino)-2-oxoethyl] (3S)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 1410995

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethoxyanilino)-2-oxoethyl] (3R)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(2,5-dimethoxyanilino)-2-oxoethyl] (3R)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate (CID 9166789) is [2-(2,5-dimethoxyanilino)-2-oxoethyl] (3R)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(2,5-dimethoxyanilino)-2-oxoethyl] (3R)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(2,5-dimethoxyanilino)-2-oxoethyl] (3R)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate is COc1ccc(OC)c(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(F)cc3)C2)c1.
What is the InChIKey of [2-(2,5-dimethoxyanilino)-2-oxoethyl] (3R)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is JLGPWMKOSKZISJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H21FN2O6/c1-28-16-7-8-18(29-2)17(10-16)23-19(25)12-30-21(27)13-9-20(26)24(11-13)15-5-3-14(22)4-6-15/h3-8,10,13H,9,11-12H2,1-2H3,(H,23,25)/t13-/m1/s1.
What are the key properties of [2-(2,5-dimethoxyanilino)-2-oxoethyl] (3R)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate?
[2-(2,5-dimethoxyanilino)-2-oxoethyl] (3R)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 416.41 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethoxyanilino)-2-oxoethyl] (3R)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 9166789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).