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

C24H25NO5 — CID 139259633

IUPACethyl 2-benzyl-2-(1-benzyl-2,5-dioxopyrrolidin-3-yl)-3-oxobutanoate
SMILESCCOC(=O)C(Cc1ccccc1)(C(C)=O)C1CC(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C24H25NO5/c1-3-30-23(29)24(17(2)26,15-18-10-6-4-7-11-18)20-14-21(27)25(22(20)28)16-19-12-8-5-9-13-19/h4-13,20H,3,14-16H2,1-2H3
InChIKeyWMLODEFUBCODQF-UHFFFAOYSA-N
MW407.47 g/mol
LogP2.94
Rot. Bonds8

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

ethyl 2-benzyl-2-(1-benzyl-2,5-dioxopyrrolidin-3-yl)-3-oxobutanoate (PubChem CID 139259633) has the molecular formula C24H25NO5 and a molecular weight of 407.47 g/mol. Its IUPAC name is ethyl 2-benzyl-2-(1-benzyl-2,5-dioxopyrrolidin-3-yl)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-benzyl-2-(1-benzyl-2,5-dioxopyrrolidin-3-yl)-3-oxobutanoate
PubChem CID139259633
Molecular FormulaC24H25NO5
Molecular Weight407.47 g/mol
Exact Mass407.17
IUPAC Nameethyl 2-benzyl-2-(1-benzyl-2,5-dioxopyrrolidin-3-yl)-3-oxobutanoate
SMILESCCOC(=O)C(Cc1ccccc1)(C(C)=O)C1CC(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C24H25NO5/c1-3-30-23(29)24(17(2)26,15-18-10-6-4-7-11-18)20-14-21(27)25(22(20)28)16-19-12-8-5-9-13-19/h4-13,20H,3,14-16H2,1-2H3
InChIKeyWMLODEFUBCODQF-UHFFFAOYSA-N
XLogP2.94
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.94
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 (2S)-2-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-2-nitro-3-phenylpropanoate
CID 139259237
ethyl (2R)-2-[(3S)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-2-fluoro-3-oxo-3-phenylpropanoate
CID 101465101
ethyl 2-(1-ethyl-2,5-dioxopyrrolidin-3-yl)-2-fluoro-3-oxo-3-phenylpropanoate
CID 122393542
2-[(3R)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-2-[(4-tert-butylphenyl)methyl]butanal
CID 139259675
(3R)-1-benzyl-3-(1,3-dioxo-1-phenylbutan-2-yl)pyrrolidine-2,5-dione
CID 139260110
(3S)-1-benzyl-3-[(4-methylphenyl)methyl]pyrrolidine-2,5-dione
CID 785093
1-benzyl-3-(5-oxononan-4-yl)pyrrolidine-2,5-dione
CID 139259755
3-(2-oxopropyl)-1-[(4-phenoxyphenyl)methyl]pyrrolidine-2,5-dione
CID 22292880
1-benzyl-3-ethylsulfanylpyrrolidine-2,5-dione
CID 132966694
3-tert-butyl-1-(2-phenylethyl)pyrrolidine-2,5-dione
CID 86073076
2-[(3R)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-2-ethyldecanal
CID 139259704
2,2-dibenzyl-3-ethoxy-3-oxopropanoic acid
CID 14551025

Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzyl-2-(1-benzyl-2,5-dioxopyrrolidin-3-yl)-3-oxobutanoate?
The IUPAC name of ethyl 2-benzyl-2-(1-benzyl-2,5-dioxopyrrolidin-3-yl)-3-oxobutanoate (CID 139259633) is ethyl 2-benzyl-2-(1-benzyl-2,5-dioxopyrrolidin-3-yl)-3-oxobutanoate.
What is the SMILES notation for ethyl 2-benzyl-2-(1-benzyl-2,5-dioxopyrrolidin-3-yl)-3-oxobutanoate?
The canonical SMILES for ethyl 2-benzyl-2-(1-benzyl-2,5-dioxopyrrolidin-3-yl)-3-oxobutanoate is CCOC(=O)C(Cc1ccccc1)(C(C)=O)C1CC(=O)N(Cc2ccccc2)C1=O.
What is the InChIKey of ethyl 2-benzyl-2-(1-benzyl-2,5-dioxopyrrolidin-3-yl)-3-oxobutanoate?
The InChIKey is WMLODEFUBCODQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO5/c1-3-30-23(29)24(17(2)26,15-18-10-6-4-7-11-18)20-14-21(27)25(22(20)28)16-19-12-8-5-9-13-19/h4-13,20H,3,14-16H2,1-2H3.
What are the key properties of ethyl 2-benzyl-2-(1-benzyl-2,5-dioxopyrrolidin-3-yl)-3-oxobutanoate?
ethyl 2-benzyl-2-(1-benzyl-2,5-dioxopyrrolidin-3-yl)-3-oxobutanoate has a molecular weight of 407.47 g/mol, XLogP of 2.94, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzyl-2-(1-benzyl-2,5-dioxopyrrolidin-3-yl)-3-oxobutanoate is sourced from PubChem (CID 139259633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).