ethyl 4-(3,4-dimethoxyphenyl)-3-[(3,4-dimethoxyphenyl)methyl]-2-oxopyrrolidine-3-carboxylate

C24H29NO7 — CID 13248012

IUPACethyl 4-(3,4-dimethoxyphenyl)-3-[(3,4-dimethoxyphenyl)methyl]-2-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2ccc(OC)c(OC)c2)C(=O)NCC1c1ccc(OC)c(OC)c1
InChIInChI=1S/C24H29NO7/c1-6-32-23(27)24(13-15-7-9-18(28-2)20(11-15)30-4)17(14-25-22(24)26)16-8-10-19(29-3)21(12-16)31-5/h7-12,17H,6,13-14H2,1-5H3,(H,25,26)
InChIKeyLWMOHBFUJHFATK-UHFFFAOYSA-N
MW443.50 g/mol
LogP2.73
Rot. Bonds9

About ethyl 4-(3,4-dimethoxyphenyl)-3-[(3,4-dimethoxyphenyl)methyl]-2-oxopyrrolidine-3-carboxylate

ethyl 4-(3,4-dimethoxyphenyl)-3-[(3,4-dimethoxyphenyl)methyl]-2-oxopyrrolidine-3-carboxylate (PubChem CID 13248012) has the molecular formula C24H29NO7 and a molecular weight of 443.50 g/mol. Its IUPAC name is ethyl 4-(3,4-dimethoxyphenyl)-3-[(3,4-dimethoxyphenyl)methyl]-2-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3,4-dimethoxyphenyl)-3-[(3,4-dimethoxyphenyl)methyl]-2-oxopyrrolidine-3-carboxylate
PubChem CID13248012
Molecular FormulaC24H29NO7
Molecular Weight443.50 g/mol
Exact Mass443.19
IUPAC Nameethyl 4-(3,4-dimethoxyphenyl)-3-[(3,4-dimethoxyphenyl)methyl]-2-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2ccc(OC)c(OC)c2)C(=O)NCC1c1ccc(OC)c(OC)c1
InChIInChI=1S/C24H29NO7/c1-6-32-23(27)24(13-15-7-9-18(28-2)20(11-15)30-4)17(14-25-22(24)26)16-8-10-19(29-3)21(12-16)31-5/h7-12,17H,6,13-14H2,1-5H3,(H,25,26)
InChIKeyLWMOHBFUJHFATK-UHFFFAOYSA-N
XLogP2.73
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

trans-diethyl (2R,4S)-4-(3,4-dimethoxyphenyl)-2-hydroxy-3,3-diphenylcyclopentane-1,1-dicarboxylate
CID 132571858
4-[(3,4-dimethoxyphenyl)methyl]-4-methylpyrrolidine-3-carboxamide
CID 114487056
ethyl 1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-2-oxo-4,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate
CID 10714500
diethyl (3S,4R)-4-diethoxyphosphoryl-3-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-2,2-dicarboxylate
CID 102494182
(4-methylphenyl)methyl 4-(3,4-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2854571
cis-(1R,2R)-1-amino-2-(3,4-dimethoxyphenyl)cyclopropane-1-carboxylic acid
CID 95002452
ethyl 4-(3-hydroxy-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate
CID 170994003
ethyl (4R)-4-(3,4-dimethoxyphenyl)-2-oxo-6-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95183846
ethyl 2-[(3,4-dimethoxyphenyl)methyl]-3-oxo-4-(2-piperidin-1-ylethyl)-1,4-benzothiazine-2-carboxylate
CID 14651583
ethyl (1S,3R,3aR,6aR)-1-(3,4-dimethoxyphenyl)-5-ethyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 11891324
(4S)-4-(3,4-dimethoxyphenyl)-3,3-dimethylpyrrolidine
CID 129407376
pentyl 4-(3,4-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3466442

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3,4-dimethoxyphenyl)-3-[(3,4-dimethoxyphenyl)methyl]-2-oxopyrrolidine-3-carboxylate?
The IUPAC name of ethyl 4-(3,4-dimethoxyphenyl)-3-[(3,4-dimethoxyphenyl)methyl]-2-oxopyrrolidine-3-carboxylate (CID 13248012) is ethyl 4-(3,4-dimethoxyphenyl)-3-[(3,4-dimethoxyphenyl)methyl]-2-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 4-(3,4-dimethoxyphenyl)-3-[(3,4-dimethoxyphenyl)methyl]-2-oxopyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 4-(3,4-dimethoxyphenyl)-3-[(3,4-dimethoxyphenyl)methyl]-2-oxopyrrolidine-3-carboxylate is CCOC(=O)C1(Cc2ccc(OC)c(OC)c2)C(=O)NCC1c1ccc(OC)c(OC)c1.
What is the InChIKey of ethyl 4-(3,4-dimethoxyphenyl)-3-[(3,4-dimethoxyphenyl)methyl]-2-oxopyrrolidine-3-carboxylate?
The InChIKey is LWMOHBFUJHFATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO7/c1-6-32-23(27)24(13-15-7-9-18(28-2)20(11-15)30-4)17(14-25-22(24)26)16-8-10-19(29-3)21(12-16)31-5/h7-12,17H,6,13-14H2,1-5H3,(H,25,26).
What are the key properties of ethyl 4-(3,4-dimethoxyphenyl)-3-[(3,4-dimethoxyphenyl)methyl]-2-oxopyrrolidine-3-carboxylate?
ethyl 4-(3,4-dimethoxyphenyl)-3-[(3,4-dimethoxyphenyl)methyl]-2-oxopyrrolidine-3-carboxylate has a molecular weight of 443.50 g/mol, XLogP of 2.73, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,4-dimethoxyphenyl)-3-[(3,4-dimethoxyphenyl)methyl]-2-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 13248012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).