(3S)-1-[4-[2-(2-bromo-4-methylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxylic acid

C20H19BrN2O5 — CID 40802513

IUPAC(3S)-1-[4-[2-(2-bromo-4-methylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCc1ccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)O)CC3=O)cc2)c(Br)c1
InChIInChI=1S/C20H19BrN2O5/c1-12-2-7-17(16(21)8-12)22-18(24)11-28-15-5-3-14(4-6-15)23-10-13(20(26)27)9-19(23)25/h2-8,13H,9-11H2,1H3,(H,22,24)(H,26,27)/t13-/m0/s1
InChIKeyWRAMGBZJJFNAIY-ZDUSSCGKSA-N
MW447.29 g/mol
LogP3.21
Rot. Bonds6

About (3S)-1-[4-[2-(2-bromo-4-methylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxylic acid

(3S)-1-[4-[2-(2-bromo-4-methylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 40802513) has the molecular formula C20H19BrN2O5 and a molecular weight of 447.29 g/mol. Its IUPAC name is (3S)-1-[4-[2-(2-bromo-4-methylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[4-[2-(2-bromo-4-methylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID40802513
Molecular FormulaC20H19BrN2O5
Molecular Weight447.29 g/mol
Exact Mass446.05
IUPAC Name(3S)-1-[4-[2-(2-bromo-4-methylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCc1ccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)O)CC3=O)cc2)c(Br)c1
InChIInChI=1S/C20H19BrN2O5/c1-12-2-7-17(16(21)8-12)22-18(24)11-28-15-5-3-14(4-6-15)23-10-13(20(26)27)9-19(23)25/h2-8,13H,9-11H2,1H3,(H,22,24)(H,26,27)/t13-/m0/s1
InChIKeyWRAMGBZJJFNAIY-ZDUSSCGKSA-N
XLogP3.21
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.29
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N-(2-bromo-4-methylphenyl)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 1305786
(3R)-N-(2-bromo-4-methylphenyl)-5-oxo-1-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxamide
CID 124528874
(3R)-N-benzyl-1-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 124582438
(3S)-N-benzyl-1-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 124582439
(3R)-1-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 1079900
(3S)-N-[(4-chlorophenyl)methyl]-1-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 126158660
(3S)-1-[4-[2-(4-bromo-2-methylanilino)-2-oxoethoxy]phenyl]-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 126136968
[2-(2,4-dimethylanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 4858273
(3S)-N-methyl-5-oxo-1-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]pyrrolidine-3-carboxamide
CID 7477579
1-[4-[2-(3,5-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxo-N-propylpyrrolidine-3-carboxamide
CID 3154408
1-[4-[2-(5-chloro-2-methylanilino)-2-oxoethoxy]phenyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 6493079
(3R)-1-[4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 124582043

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-[2-(2-bromo-4-methylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[4-[2-(2-bromo-4-methylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxylic acid (CID 40802513) is (3S)-1-[4-[2-(2-bromo-4-methylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[4-[2-(2-bromo-4-methylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[4-[2-(2-bromo-4-methylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxylic acid is Cc1ccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)O)CC3=O)cc2)c(Br)c1.
What is the InChIKey of (3S)-1-[4-[2-(2-bromo-4-methylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is WRAMGBZJJFNAIY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H19BrN2O5/c1-12-2-7-17(16(21)8-12)22-18(24)11-28-15-5-3-14(4-6-15)23-10-13(20(26)27)9-19(23)25/h2-8,13H,9-11H2,1H3,(H,22,24)(H,26,27)/t13-/m0/s1.
What are the key properties of (3S)-1-[4-[2-(2-bromo-4-methylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxylic acid?
(3S)-1-[4-[2-(2-bromo-4-methylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 447.29 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-[2-(2-bromo-4-methylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 40802513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).