[2-(2,3-dichloroanilino)-2-oxoethyl] (3R)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate

C21H20Cl2N2O6 — CID 38248101

IUPAC[2-(2,3-dichloroanilino)-2-oxoethyl] (3R)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccc(OC)c(N2C[C@H](C(=O)OCC(=O)Nc3cccc(Cl)c3Cl)CC2=O)c1
InChIInChI=1S/C21H20Cl2N2O6/c1-29-13-6-7-17(30-2)16(9-13)25-10-12(8-19(25)27)21(28)31-11-18(26)24-15-5-3-4-14(22)20(15)23/h3-7,9,12H,8,10-11H2,1-2H3,(H,24,26)/t12-/m1/s1
InChIKeyUETFYRZQTTUDFP-GFCCVEGCSA-N
MW467.31 g/mol
LogP3.55
Rot. Bonds7

About [2-(2,3-dichloroanilino)-2-oxoethyl] (3R)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate

[2-(2,3-dichloroanilino)-2-oxoethyl] (3R)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 38248101) has the molecular formula C21H20Cl2N2O6 and a molecular weight of 467.31 g/mol. Its IUPAC name is [2-(2,3-dichloroanilino)-2-oxoethyl] (3R)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(2,3-dichloroanilino)-2-oxoethyl] (3R)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID38248101
Molecular FormulaC21H20Cl2N2O6
Molecular Weight467.31 g/mol
Exact Mass466.07
IUPAC Name[2-(2,3-dichloroanilino)-2-oxoethyl] (3R)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccc(OC)c(N2C[C@H](C(=O)OCC(=O)Nc3cccc(Cl)c3Cl)CC2=O)c1
InChIInChI=1S/C21H20Cl2N2O6/c1-29-13-6-7-17(30-2)16(9-13)25-10-12(8-19(25)27)21(28)31-11-18(26)24-15-5-3-4-14(22)20(15)23/h3-7,9,12H,8,10-11H2,1-2H3,(H,24,26)/t12-/m1/s1
InChIKeyUETFYRZQTTUDFP-GFCCVEGCSA-N
XLogP3.55
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.31
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[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-[4-(4-methylphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate
CID 124580031
[2-(4-acetylanilino)-2-oxoethyl] (3R)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124580264
[2-(2,3-dichloroanilino)-2-oxoethyl] (3S)-1-[(3,4-dimethoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 124580661
[2-(naphthalen-1-ylamino)-2-oxoethyl] (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7263881
[2-(2-methoxyanilino)-2-oxoethyl] (3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 38112621
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 3164250
[2-(4-acetamidoanilino)-2-oxoethyl] (3R)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124580333
[2-(4-bromo-3-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124579292
[2-(2-chloroanilino)-2-oxoethyl] (3R)-1-(3-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124579383
[2-(2,5-dimethoxyanilino)-2-oxoethyl] (3R)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1410943
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] (3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 41110826

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dichloroanilino)-2-oxoethyl] (3R)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(2,3-dichloroanilino)-2-oxoethyl] (3R)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate (CID 38248101) is [2-(2,3-dichloroanilino)-2-oxoethyl] (3R)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(2,3-dichloroanilino)-2-oxoethyl] (3R)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(2,3-dichloroanilino)-2-oxoethyl] (3R)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate is COc1ccc(OC)c(N2C[C@H](C(=O)OCC(=O)Nc3cccc(Cl)c3Cl)CC2=O)c1.
What is the InChIKey of [2-(2,3-dichloroanilino)-2-oxoethyl] (3R)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is UETFYRZQTTUDFP-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H20Cl2N2O6/c1-29-13-6-7-17(30-2)16(9-13)25-10-12(8-19(25)27)21(28)31-11-18(26)24-15-5-3-4-14(22)20(15)23/h3-7,9,12H,8,10-11H2,1-2H3,(H,24,26)/t12-/m1/s1.
What are the key properties of [2-(2,3-dichloroanilino)-2-oxoethyl] (3R)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
[2-(2,3-dichloroanilino)-2-oxoethyl] (3R)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 467.31 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dichloroanilino)-2-oxoethyl] (3R)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 38248101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).