[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl] (3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate

C23H25BrN2O5 — CID 124580525

IUPAC[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl] (3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCOc1ccccc1N1C[C@@H](C(=O)OCC(=O)Nc2ccc(Br)c(C)c2C)CC1=O
InChIInChI=1S/C23H25BrN2O5/c1-4-30-20-8-6-5-7-19(20)26-12-16(11-22(26)28)23(29)31-13-21(27)25-18-10-9-17(24)14(2)15(18)3/h5-10,16H,4,11-13H2,1-3H3,(H,25,27)/t16-/m0/s1
InChIKeyJXXBFHCSQKLKDZ-INIZCTEOSA-N
MW489.37 g/mol
LogP4.00
Rot. Bonds7

About [2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl] (3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate

[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl] (3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 124580525) has the molecular formula C23H25BrN2O5 and a molecular weight of 489.37 g/mol. Its IUPAC name is [2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl] (3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl] (3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID124580525
Molecular FormulaC23H25BrN2O5
Molecular Weight489.37 g/mol
Exact Mass488.09
IUPAC Name[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl] (3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCOc1ccccc1N1C[C@@H](C(=O)OCC(=O)Nc2ccc(Br)c(C)c2C)CC1=O
InChIInChI=1S/C23H25BrN2O5/c1-4-30-20-8-6-5-7-19(20)26-12-16(11-22(26)28)23(29)31-13-21(27)25-18-10-9-17(24)14(2)15(18)3/h5-10,16H,4,11-13H2,1-3H3,(H,25,27)/t16-/m0/s1
InChIKeyJXXBFHCSQKLKDZ-INIZCTEOSA-N
XLogP4.00
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.37
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl] (3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate with MolForge

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Related Compounds

[2-(2-ethoxyanilino)-2-oxoethyl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7546244
[2-(3-methylanilino)-2-oxoethyl] (3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9171387
[2-(4-bromo-3-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124579292
[2-(2-ethoxyanilino)-2-oxoethyl] (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 29312460
[2-(2-methylanilino)-2-oxoethyl] (3R)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7466529
[2-(4-bromo-3-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124579368
[2-(2-chloroanilino)-2-oxoethyl] (3R)-1-(3-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124579383
[2-(4-fluorophenyl)-2-oxoethyl] (3R)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004128
(3R)-N-(2,3-dimethylphenyl)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 2599596
[2-(2-ethylanilino)-2-oxoethyl] (3R)-1-(3-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9170930
[2-(naphthalen-1-ylamino)-2-oxoethyl] (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7263881
(3R)-N-(3-chloro-2-methylphenyl)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7456585

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl] (3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl] (3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate (CID 124580525) is [2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl] (3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl] (3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl] (3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate is CCOc1ccccc1N1C[C@@H](C(=O)OCC(=O)Nc2ccc(Br)c(C)c2C)CC1=O.
What is the InChIKey of [2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl] (3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is JXXBFHCSQKLKDZ-INIZCTEOSA-N. The full InChI is InChI=1S/C23H25BrN2O5/c1-4-30-20-8-6-5-7-19(20)26-12-16(11-22(26)28)23(29)31-13-21(27)25-18-10-9-17(24)14(2)15(18)3/h5-10,16H,4,11-13H2,1-3H3,(H,25,27)/t16-/m0/s1.
What are the key properties of [2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl] (3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl] (3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 489.37 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl] (3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 124580525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).