methyl 4-[3-[cyclopropanecarbonyl(2,2-dimethoxyethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate

C20H24N2O7 — CID 23830850

IUPACmethyl 4-[3-[cyclopropanecarbonyl(2,2-dimethoxyethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)CC(N(CC(OC)OC)C(=O)C3CC3)C2=O)cc1
InChIInChI=1S/C20H24N2O7/c1-27-17(28-2)11-21(18(24)12-4-5-12)15-10-16(23)22(19(15)25)14-8-6-13(7-9-14)20(26)29-3/h6-9,12,15,17H,4-5,10-11H2,1-3H3
InChIKeyFDQUKBHUUMSLNO-UHFFFAOYSA-N
MW404.42 g/mol
LogP0.96
Rot. Bonds8

About methyl 4-[3-[cyclopropanecarbonyl(2,2-dimethoxyethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate

methyl 4-[3-[cyclopropanecarbonyl(2,2-dimethoxyethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 23830850) has the molecular formula C20H24N2O7 and a molecular weight of 404.42 g/mol. Its IUPAC name is methyl 4-[3-[cyclopropanecarbonyl(2,2-dimethoxyethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[cyclopropanecarbonyl(2,2-dimethoxyethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID23830850
Molecular FormulaC20H24N2O7
Molecular Weight404.42 g/mol
Exact Mass404.16
IUPAC Namemethyl 4-[3-[cyclopropanecarbonyl(2,2-dimethoxyethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)CC(N(CC(OC)OC)C(=O)C3CC3)C2=O)cc1
InChIInChI=1S/C20H24N2O7/c1-27-17(28-2)11-21(18(24)12-4-5-12)15-10-16(23)22(19(15)25)14-8-6-13(7-9-14)20(26)29-3/h6-9,12,15,17H,4-5,10-11H2,1-3H3
InChIKeyFDQUKBHUUMSLNO-UHFFFAOYSA-N
XLogP0.96
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-(2,2-dimethoxyethyl)-N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 23803703
N-(2,2-dimethoxyethyl)-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-4-fluorobenzamide
CID 23832321
N-(2,2-dimethoxyethyl)-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-4-methoxybenzamide
CID 23803485
N-(2,2-dimethoxyethyl)-N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-3,4-dimethoxybenzamide
CID 23860670
methyl 4-[3-[butanoyl-[(4-fluorophenyl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23915163
ethyl 4-[3-[cyclohexanecarbonyl-[(4-methylphenyl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23971076
N-(2,2-dimethoxyethyl)-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]-2-fluorobenzamide
CID 23972517
ethyl 4-[3-[cyclopropanecarbonyl-[2-(4-sulfamoylphenyl)ethyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 25043609
N-(2,2-dimethoxyethyl)-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]adamantane-1-carboxamide
CID 23916670
methyl 4-[2,5-dioxo-3-[(2-phenylacetyl)-prop-2-enylamino]pyrrolidin-1-yl]benzoate
CID 23943055
N-(2,2-dimethoxyethyl)-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]thiophene-2-carboxamide
CID 23915257
methyl 4-[(3R)-3-(cyclopropylmethylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 96838018

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[cyclopropanecarbonyl(2,2-dimethoxyethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of methyl 4-[3-[cyclopropanecarbonyl(2,2-dimethoxyethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 23830850) is methyl 4-[3-[cyclopropanecarbonyl(2,2-dimethoxyethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[3-[cyclopropanecarbonyl(2,2-dimethoxyethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for methyl 4-[3-[cyclopropanecarbonyl(2,2-dimethoxyethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate is COC(=O)c1ccc(N2C(=O)CC(N(CC(OC)OC)C(=O)C3CC3)C2=O)cc1.
What is the InChIKey of methyl 4-[3-[cyclopropanecarbonyl(2,2-dimethoxyethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is FDQUKBHUUMSLNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O7/c1-27-17(28-2)11-21(18(24)12-4-5-12)15-10-16(23)22(19(15)25)14-8-6-13(7-9-14)20(26)29-3/h6-9,12,15,17H,4-5,10-11H2,1-3H3.
What are the key properties of methyl 4-[3-[cyclopropanecarbonyl(2,2-dimethoxyethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate?
methyl 4-[3-[cyclopropanecarbonyl(2,2-dimethoxyethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 404.42 g/mol, XLogP of 0.96, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[cyclopropanecarbonyl(2,2-dimethoxyethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 23830850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).