[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] (3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate

C20H18Cl2N2O5 — CID 41110826

IUPAC[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] (3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccc(Cl)cc1NC(=O)COC(=O)[C@H]1CC(=O)N(c2cccc(Cl)c2)C1
InChIInChI=1S/C20H18Cl2N2O5/c1-28-17-6-5-14(22)9-16(17)23-18(25)11-29-20(27)12-7-19(26)24(10-12)15-4-2-3-13(21)8-15/h2-6,8-9,12H,7,10-11H2,1H3,(H,23,25)/t12-/m0/s1
InChIKeyAEGUCJPXYFENFN-LBPRGKRZSA-N
MW437.28 g/mol
LogP3.54
Rot. Bonds6

About [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] (3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate

[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] (3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 41110826) has the molecular formula C20H18Cl2N2O5 and a molecular weight of 437.28 g/mol. Its IUPAC name is [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] (3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] (3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID41110826
Molecular FormulaC20H18Cl2N2O5
Molecular Weight437.28 g/mol
Exact Mass436.06
IUPAC Name[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] (3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccc(Cl)cc1NC(=O)COC(=O)[C@H]1CC(=O)N(c2cccc(Cl)c2)C1
InChIInChI=1S/C20H18Cl2N2O5/c1-28-17-6-5-14(22)9-16(17)23-18(25)11-29-20(27)12-7-19(26)24(10-12)15-4-2-3-13(21)8-15/h2-6,8-9,12H,7,10-11H2,1H3,(H,23,25)/t12-/m0/s1
InChIKeyAEGUCJPXYFENFN-LBPRGKRZSA-N
XLogP3.54
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.28
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-methoxyanilino)-2-oxoethyl] (3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 38112621
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] (3R)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 41110967
[2-(5-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 38112813
[2-(2,5-dichloroanilino)-2-oxoethyl] (3R)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124579195
[2-(4-bromo-2-methylanilino)-2-oxoethyl] (3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 124577917
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 3164250
[2-(2,5-dichloroanilino)-2-oxoethyl] (3S)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 124579615
[2-(3,4-dichloroanilino)-2-oxoethyl] (3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 126132905
[2-(4-bromoanilino)-2-oxoethyl] (3R)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 126149746
[2-(3-chloroanilino)-2-oxoethyl] 1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 3153836
[2-(2-methoxyanilino)-2-oxoethyl] (3S)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7263899
[2-(2,4-dichloroanilino)-2-oxoethyl] (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 124548795

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] (3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] (3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate (CID 41110826) is [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] (3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] (3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] (3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate is COc1ccc(Cl)cc1NC(=O)COC(=O)[C@H]1CC(=O)N(c2cccc(Cl)c2)C1.
What is the InChIKey of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] (3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is AEGUCJPXYFENFN-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H18Cl2N2O5/c1-28-17-6-5-14(22)9-16(17)23-18(25)11-29-20(27)12-7-19(26)24(10-12)15-4-2-3-13(21)8-15/h2-6,8-9,12H,7,10-11H2,1H3,(H,23,25)/t12-/m0/s1.
What are the key properties of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] (3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate?
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] (3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 437.28 g/mol, XLogP of 3.54, 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-methoxyanilino)-2-oxoethyl] (3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 41110826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).