methyl 4-[[(3R)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate

C21H22N2O6 — CID 9351557

IUPACmethyl 4-[[(3R)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccc(OC)cc3OC)C2)cc1
InChIInChI=1S/C21H22N2O6/c1-27-16-8-9-17(18(11-16)28-2)23-12-14(10-19(23)24)20(25)22-15-6-4-13(5-7-15)21(26)29-3/h4-9,11,14H,10,12H2,1-3H3,(H,22,25)/t14-/m1/s1
InChIKeyOUKJHFFDBAUDCZ-CQSZACIVSA-N
MW398.42 g/mol
LogP2.48
Rot. Bonds6

About methyl 4-[[(3R)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate

methyl 4-[[(3R)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate (PubChem CID 9351557) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is methyl 4-[[(3R)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(3R)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
PubChem CID9351557
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Namemethyl 4-[[(3R)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccc(OC)cc3OC)C2)cc1
InChIInChI=1S/C21H22N2O6/c1-27-16-8-9-17(18(11-16)28-2)23-12-14(10-19(23)24)20(25)22-15-6-4-13(5-7-15)21(26)29-3/h4-9,11,14H,10,12H2,1-3H3,(H,22,25)/t14-/m1/s1
InChIKeyOUKJHFFDBAUDCZ-CQSZACIVSA-N
XLogP2.48
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[(3R)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate with MolForge

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Related Compounds

(3R)-N-(4-acetamidophenyl)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9351652
(3R)-1-(2,4-dimethoxyphenyl)-N-(4-hydroxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 29137137
(3S)-N-(4-chlorophenyl)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9351333
1-(2,4-dimethoxyphenyl)-N-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 51148416
(3R)-1-(2,4-dimethoxyphenyl)-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 40720280
(3S)-N-(4-cyanophenyl)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9351650
methyl 3-[[1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-pyrrolidin-1-ylbenzoate
CID 55514303
N-(3,4-dichlorophenyl)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55335202
dimethyl 5-[[1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzene-1,3-dicarboxylate
CID 17187473
methyl 4-[4-[(2,4-dimethoxyphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
CID 113189484
methyl 4-[[5-oxo-1-(2,3,4-trifluorophenyl)pyrrolidine-3-carbonyl]amino]benzoate
CID 113192190
methyl 4-[4-[(3,4-dimethoxyphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
CID 113189485

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(3R)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[(3R)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate (CID 9351557) is methyl 4-[[(3R)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[(3R)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[(3R)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccc(OC)cc3OC)C2)cc1.
What is the InChIKey of methyl 4-[[(3R)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate?
The InChIKey is OUKJHFFDBAUDCZ-CQSZACIVSA-N. The full InChI is InChI=1S/C21H22N2O6/c1-27-16-8-9-17(18(11-16)28-2)23-12-14(10-19(23)24)20(25)22-15-6-4-13(5-7-15)21(26)29-3/h4-9,11,14H,10,12H2,1-3H3,(H,22,25)/t14-/m1/s1.
What are the key properties of methyl 4-[[(3R)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate?
methyl 4-[[(3R)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate has a molecular weight of 398.42 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(3R)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 9351557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).