[2-(4-methoxyanilino)-2-oxoethyl] (3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate

C21H22N2O6 — CID 1084072

IUPAC[2-(4-methoxyanilino)-2-oxoethyl] (3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)cc1
InChIInChI=1S/C21H22N2O6/c1-27-17-7-3-15(4-8-17)22-19(24)13-29-21(26)14-11-20(25)23(12-14)16-5-9-18(28-2)10-6-16/h3-10,14H,11-13H2,1-2H3,(H,22,24)/t14-/m1/s1
InChIKeyWXEFQXIZLDUCCE-CQSZACIVSA-N
MW398.42 g/mol
LogP2.24
Rot. Bonds7

About [2-(4-methoxyanilino)-2-oxoethyl] (3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate

[2-(4-methoxyanilino)-2-oxoethyl] (3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 1084072) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is [2-(4-methoxyanilino)-2-oxoethyl] (3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-methoxyanilino)-2-oxoethyl] (3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID1084072
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Name[2-(4-methoxyanilino)-2-oxoethyl] (3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)cc1
InChIInChI=1S/C21H22N2O6/c1-27-17-7-3-15(4-8-17)22-19(24)13-29-21(26)14-11-20(25)23(12-14)16-5-9-18(28-2)10-6-16/h3-10,14H,11-13H2,1-2H3,(H,22,24)/t14-/m1/s1
InChIKeyWXEFQXIZLDUCCE-CQSZACIVSA-N
XLogP2.24
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-ethylanilino)-2-oxoethyl] 1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 3152277
[2-(4-methoxyanilino)-2-oxoethyl] (3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9169802
[2-(4-methoxyanilino)-2-oxoethyl] (3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1084181
[2-(4-methoxyanilino)-2-oxoethyl] (3S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7263847
[2-(3-chloroanilino)-2-oxoethyl] 1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 3153836
[2-[4-(2-methylpropoxycarbonyl)anilino]-2-oxoethyl] (3R)-1-[4-(4-methoxyphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate
CID 124579610
[2-(4-methoxyanilino)-2-oxoethyl] (3R)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7892211
[2-(4-methoxyanilino)-2-oxoethyl] (3S)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 126152620
[2-(4-acetamidoanilino)-2-oxoethyl] (3S)-1-[4-(4-methylphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate
CID 124580233
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] (3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1084202
[2-(4-methylanilino)-2-oxoethyl] (3R)-5-oxo-1-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxylate
CID 126155499
[2-(4-bromoanilino)-2-oxoethyl] (3R)-5-oxo-1-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxylate
CID 126140672

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyanilino)-2-oxoethyl] (3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(4-methoxyanilino)-2-oxoethyl] (3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate (CID 1084072) is [2-(4-methoxyanilino)-2-oxoethyl] (3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(4-methoxyanilino)-2-oxoethyl] (3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(4-methoxyanilino)-2-oxoethyl] (3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate is COc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)cc1.
What is the InChIKey of [2-(4-methoxyanilino)-2-oxoethyl] (3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is WXEFQXIZLDUCCE-CQSZACIVSA-N. The full InChI is InChI=1S/C21H22N2O6/c1-27-17-7-3-15(4-8-17)22-19(24)13-29-21(26)14-11-20(25)23(12-14)16-5-9-18(28-2)10-6-16/h3-10,14H,11-13H2,1-2H3,(H,22,24)/t14-/m1/s1.
What are the key properties of [2-(4-methoxyanilino)-2-oxoethyl] (3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
[2-(4-methoxyanilino)-2-oxoethyl] (3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 398.42 g/mol, XLogP of 2.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyanilino)-2-oxoethyl] (3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 1084072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).