[2-(4-bromo-3-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate

C21H19BrCl2N2O5 — CID 124579292

IUPAC[2-(4-bromo-3-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccc(Cl)cc1N1C[C@@H](C(=O)OCC(=O)Nc2ccc(Br)c(Cl)c2C)CC1=O
InChIInChI=1S/C21H19BrCl2N2O5/c1-11-15(5-4-14(22)20(11)24)25-18(27)10-31-21(29)12-7-19(28)26(9-12)16-8-13(23)3-6-17(16)30-2/h3-6,8,12H,7,9-10H2,1-2H3,(H,25,27)/t12-/m0/s1
InChIKeyASDRUDVYFTUWMG-LBPRGKRZSA-N
MW530.20 g/mol
LogP4.61
Rot. Bonds6

About [2-(4-bromo-3-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate

[2-(4-bromo-3-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 124579292) has the molecular formula C21H19BrCl2N2O5 and a molecular weight of 530.20 g/mol. Its IUPAC name is [2-(4-bromo-3-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-bromo-3-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID124579292
Molecular FormulaC21H19BrCl2N2O5
Molecular Weight530.20 g/mol
Exact Mass527.99
IUPAC Name[2-(4-bromo-3-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccc(Cl)cc1N1C[C@@H](C(=O)OCC(=O)Nc2ccc(Br)c(Cl)c2C)CC1=O
InChIInChI=1S/C21H19BrCl2N2O5/c1-11-15(5-4-14(22)20(11)24)25-18(27)10-31-21(29)12-7-19(28)26(9-12)16-8-13(23)3-6-17(16)30-2/h3-6,8,12H,7,9-10H2,1-2H3,(H,25,27)/t12-/m0/s1
InChIKeyASDRUDVYFTUWMG-LBPRGKRZSA-N
XLogP4.61
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.20
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(5-chloro-2-methylanilino)-2-oxoethyl] 1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 3164250
[2-(4-bromo-3-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-[(3,4-dimethoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 124579154
[2-(4-bromo-3-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124579368
[2-(3-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-(2,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 124557870
[2-(4-bromo-2,5-dimethylanilino)-2-oxoethyl] (3R)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124579956
[2-(2,3-dichloroanilino)-2-oxoethyl] (3R)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 38248101
[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] (3S)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8588917
[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl] (3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124580525
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] (3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 41110826
[2-(azocan-1-yl)-2-oxoethyl] (3R)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8588902
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 23908879
[2-(2-methoxyanilino)-2-oxoethyl] (3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 38112621

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-3-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(4-bromo-3-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate (CID 124579292) is [2-(4-bromo-3-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(4-bromo-3-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(4-bromo-3-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate is COc1ccc(Cl)cc1N1C[C@@H](C(=O)OCC(=O)Nc2ccc(Br)c(Cl)c2C)CC1=O.
What is the InChIKey of [2-(4-bromo-3-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is ASDRUDVYFTUWMG-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H19BrCl2N2O5/c1-11-15(5-4-14(22)20(11)24)25-18(27)10-31-21(29)12-7-19(28)26(9-12)16-8-13(23)3-6-17(16)30-2/h3-6,8,12H,7,9-10H2,1-2H3,(H,25,27)/t12-/m0/s1.
What are the key properties of [2-(4-bromo-3-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
[2-(4-bromo-3-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 530.20 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-3-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 124579292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).