ethyl 4-(3-benzyl-2,5-dioxopyrrolidin-1-yl)benzoate

C20H19NO4 — CID 3709959

IUPACethyl 4-(3-benzyl-2,5-dioxopyrrolidin-1-yl)benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)CC(Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C20H19NO4/c1-2-25-20(24)15-8-10-17(11-9-15)21-18(22)13-16(19(21)23)12-14-6-4-3-5-7-14/h3-11,16H,2,12-13H2,1H3
InChIKeyLKDMKBVXEISXJR-UHFFFAOYSA-N
MW337.38 g/mol
LogP2.99
Rot. Bonds5

About ethyl 4-(3-benzyl-2,5-dioxopyrrolidin-1-yl)benzoate

ethyl 4-(3-benzyl-2,5-dioxopyrrolidin-1-yl)benzoate (PubChem CID 3709959) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is ethyl 4-(3-benzyl-2,5-dioxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-(3-benzyl-2,5-dioxopyrrolidin-1-yl)benzoate
PubChem CID3709959
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Nameethyl 4-(3-benzyl-2,5-dioxopyrrolidin-1-yl)benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)CC(Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C20H19NO4/c1-2-25-20(24)15-8-10-17(11-9-15)21-18(22)13-16(19(21)23)12-14-6-4-3-5-7-14/h3-11,16H,2,12-13H2,1H3
InChIKeyLKDMKBVXEISXJR-UHFFFAOYSA-N
XLogP2.99
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[(3S)-3-[(4-chlorophenyl)methyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 1302728
ethyl 5-[(2,5-dioxo-1-phenylpyrrolidin-3-yl)methyl]pyridine-3-carboxylate
CID 110457899
(3R)-3-benzyl-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 6935576
(3R)-3-benzyl-1-(4-hydroxyphenyl)pyrrolidine-2,5-dione
CID 804537
ethyl 4-[3-[cyclopentyl-(2-phenylacetyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23943046
ethyl 4-[3-[benzyl-(2-fluorobenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23774432
ethyl 4-[3-[benzyl-(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23774627
(3R)-3-benzyl-1-(4-iodophenyl)pyrrolidine-2,5-dione
CID 1212986
ethyl 4-[2,5-dioxo-3-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]benzoate
CID 2877201
4-[(3R)-3-[(3,5-dimethylphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 822196
ethyl 4-[(3S)-3-[3-(4-benzylpiperazin-1-yl)propylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 98244664
ethyl 4-[(3R)-3-(2-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 98525366

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-benzyl-2,5-dioxopyrrolidin-1-yl)benzoate?
The IUPAC name of ethyl 4-(3-benzyl-2,5-dioxopyrrolidin-1-yl)benzoate (CID 3709959) is ethyl 4-(3-benzyl-2,5-dioxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for ethyl 4-(3-benzyl-2,5-dioxopyrrolidin-1-yl)benzoate?
The canonical SMILES for ethyl 4-(3-benzyl-2,5-dioxopyrrolidin-1-yl)benzoate is CCOC(=O)c1ccc(N2C(=O)CC(Cc3ccccc3)C2=O)cc1.
What is the InChIKey of ethyl 4-(3-benzyl-2,5-dioxopyrrolidin-1-yl)benzoate?
The InChIKey is LKDMKBVXEISXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4/c1-2-25-20(24)15-8-10-17(11-9-15)21-18(22)13-16(19(21)23)12-14-6-4-3-5-7-14/h3-11,16H,2,12-13H2,1H3.
What are the key properties of ethyl 4-(3-benzyl-2,5-dioxopyrrolidin-1-yl)benzoate?
ethyl 4-(3-benzyl-2,5-dioxopyrrolidin-1-yl)benzoate has a molecular weight of 337.38 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-benzyl-2,5-dioxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 3709959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).