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

C21H21ClN2O5 — CID 3164250

IUPAC[2-(5-chloro-2-methylanilino)-2-oxoethyl] 1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccccc1N1CC(C(=O)OCC(=O)Nc2cc(Cl)ccc2C)CC1=O
InChIInChI=1S/C21H21ClN2O5/c1-13-7-8-15(22)10-16(13)23-19(25)12-29-21(27)14-9-20(26)24(11-14)17-5-3-4-6-18(17)28-2/h3-8,10,14H,9,11-12H2,1-2H3,(H,23,25)
InChIKeyHQQAQQJWIDTLIP-UHFFFAOYSA-N
MW416.86 g/mol
LogP3.19
Rot. Bonds6

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

[2-(5-chloro-2-methylanilino)-2-oxoethyl] 1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 3164250) has the molecular formula C21H21ClN2O5 and a molecular weight of 416.86 g/mol. Its IUPAC name is [2-(5-chloro-2-methylanilino)-2-oxoethyl] 1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(5-chloro-2-methylanilino)-2-oxoethyl] 1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID3164250
Molecular FormulaC21H21ClN2O5
Molecular Weight416.86 g/mol
Exact Mass416.11
IUPAC Name[2-(5-chloro-2-methylanilino)-2-oxoethyl] 1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccccc1N1CC(C(=O)OCC(=O)Nc2cc(Cl)ccc2C)CC1=O
InChIInChI=1S/C21H21ClN2O5/c1-13-7-8-15(22)10-16(13)23-19(25)12-29-21(27)14-9-20(26)24(11-14)17-5-3-4-6-18(17)28-2/h3-8,10,14H,9,11-12H2,1-2H3,(H,23,25)
InChIKeyHQQAQQJWIDTLIP-UHFFFAOYSA-N
XLogP3.19
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.86
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(5-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 38112813
[2-(5-chloro-2-methylanilino)-2-oxoethyl] (3R)-1-[(2,6-dimethoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 124579886
[2-(5-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124578920
[2-(4-bromo-3-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124579292
[2-(naphthalen-1-ylamino)-2-oxoethyl] (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7263881
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] (3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 41110826
[2-(2-ethoxyanilino)-2-oxoethyl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7546244
[2-(2,5-dimethylanilino)-2-oxoethyl] (3S)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 126133656
(3R)-1-(5-chloro-2-methoxyphenyl)-N-(5-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 8502369
[2-(2-methoxyanilino)-2-oxoethyl] (3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 38112621
[2-(3-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-(2,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 124557870
[2-(5-chloro-2-methylanilino)-2-oxoethyl] (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 29312418

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-methylanilino)-2-oxoethyl] 1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(5-chloro-2-methylanilino)-2-oxoethyl] 1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate (CID 3164250) is [2-(5-chloro-2-methylanilino)-2-oxoethyl] 1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(5-chloro-2-methylanilino)-2-oxoethyl] 1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(5-chloro-2-methylanilino)-2-oxoethyl] 1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate is COc1ccccc1N1CC(C(=O)OCC(=O)Nc2cc(Cl)ccc2C)CC1=O.
What is the InChIKey of [2-(5-chloro-2-methylanilino)-2-oxoethyl] 1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is HQQAQQJWIDTLIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O5/c1-13-7-8-15(22)10-16(13)23-19(25)12-29-21(27)14-9-20(26)24(11-14)17-5-3-4-6-18(17)28-2/h3-8,10,14H,9,11-12H2,1-2H3,(H,23,25).
What are the key properties of [2-(5-chloro-2-methylanilino)-2-oxoethyl] 1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 416.86 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-methylanilino)-2-oxoethyl] 1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 3164250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).