ethyl 2-(1-benzyl-2,5-dioxopyrrolidin-3-yl)-2-methyl-3-oxobutanoate

C18H21NO5 — CID 101401508

IUPACethyl 2-(1-benzyl-2,5-dioxopyrrolidin-3-yl)-2-methyl-3-oxobutanoate
SMILESCCOC(=O)C(C)(C(C)=O)C1CC(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C18H21NO5/c1-4-24-17(23)18(3,12(2)20)14-10-15(21)19(16(14)22)11-13-8-6-5-7-9-13/h5-9,14H,4,10-11H2,1-3H3
InChIKeyNATHYTDZKRIGIA-UHFFFAOYSA-N
MW331.37 g/mol
LogP1.72
Rot. Bonds6

About ethyl 2-(1-benzyl-2,5-dioxopyrrolidin-3-yl)-2-methyl-3-oxobutanoate

ethyl 2-(1-benzyl-2,5-dioxopyrrolidin-3-yl)-2-methyl-3-oxobutanoate (PubChem CID 101401508) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is ethyl 2-(1-benzyl-2,5-dioxopyrrolidin-3-yl)-2-methyl-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-(1-benzyl-2,5-dioxopyrrolidin-3-yl)-2-methyl-3-oxobutanoate
PubChem CID101401508
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Nameethyl 2-(1-benzyl-2,5-dioxopyrrolidin-3-yl)-2-methyl-3-oxobutanoate
SMILESCCOC(=O)C(C)(C(C)=O)C1CC(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C18H21NO5/c1-4-24-17(23)18(3,12(2)20)14-10-15(21)19(16(14)22)11-13-8-6-5-7-9-13/h5-9,14H,4,10-11H2,1-3H3
InChIKeyNATHYTDZKRIGIA-UHFFFAOYSA-N
XLogP1.72
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(3R)-1-[(4-fluorophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]buta-2,3-dienoate
CID 139260057
ethyl (2S)-2-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-2-fluoro-3-oxo-3-phenylpropanoate
CID 139260125
Ethyl 2-(1-benzyl-2,5-dioxopyrrolidin-3-yl)-2-fluoro-3-oxo-3-phenylpropanoate
CID 176438587
Diethyl 1-benzyl-4,5-dioxopyrrolidine-2,3-dicarboxylate
CID 244318
ethyl 2-benzyl-1,3-dioxo-6,6a-dihydro-3aH-cyclopenta[c]pyrrole-4-carboxylate
CID 51359082
(3S)-1-benzyl-3-(5-oxo-3-prop-2-enyl-2H-furan-4-yl)pyrrolidine-2,5-dione
CID 139260063
Ethyl trans-3-benzyl-2,4-dioxo-3-aza-bicyclo[3.1.0]hexane-6-carboxylate
CID 11033026
ethyl 2-[(3S)-1-[(4-fluorophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]buta-2,3-dienoate
CID 54756621
4-(S)-(1-Ethoxycarbonylcyclopropyl)-3,3-difluoro-1-[1-(S)-phenylethyl]-2-pyrrolidone
CID 10882284
4-(S)-(1-Ethoxycarbonylcyclopropyl)-3-(S)-fluoro-1-[1-(S)-phenylethyl]-2-pyrrolidone
CID 10969218
4-(S)-(1-Ethoxycarbonylcyclopropyl)-3-(R)-fluoro-1-[1-(S)-phenylethyl]-2-pyrrolidone
CID 11067139
1-Benzyl-4-[3-(ethoxycarbonyl)-1-fluorocyclobutan-3-yl]-2-pyrrolidone
CID 18427803

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-benzyl-2,5-dioxopyrrolidin-3-yl)-2-methyl-3-oxobutanoate?
The IUPAC name of ethyl 2-(1-benzyl-2,5-dioxopyrrolidin-3-yl)-2-methyl-3-oxobutanoate (CID 101401508) is ethyl 2-(1-benzyl-2,5-dioxopyrrolidin-3-yl)-2-methyl-3-oxobutanoate.
What is the SMILES notation for ethyl 2-(1-benzyl-2,5-dioxopyrrolidin-3-yl)-2-methyl-3-oxobutanoate?
The canonical SMILES for ethyl 2-(1-benzyl-2,5-dioxopyrrolidin-3-yl)-2-methyl-3-oxobutanoate is CCOC(=O)C(C)(C(C)=O)C1CC(=O)N(Cc2ccccc2)C1=O.
What is the InChIKey of ethyl 2-(1-benzyl-2,5-dioxopyrrolidin-3-yl)-2-methyl-3-oxobutanoate?
The InChIKey is NATHYTDZKRIGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5/c1-4-24-17(23)18(3,12(2)20)14-10-15(21)19(16(14)22)11-13-8-6-5-7-9-13/h5-9,14H,4,10-11H2,1-3H3.
What are the key properties of ethyl 2-(1-benzyl-2,5-dioxopyrrolidin-3-yl)-2-methyl-3-oxobutanoate?
ethyl 2-(1-benzyl-2,5-dioxopyrrolidin-3-yl)-2-methyl-3-oxobutanoate has a molecular weight of 331.37 g/mol, XLogP of 1.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-benzyl-2,5-dioxopyrrolidin-3-yl)-2-methyl-3-oxobutanoate is sourced from PubChem (CID 101401508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).