ethyl 1-benzyl-2-(3-ethoxyoxetan-3-yl)-4,5-dioxopyrrolidine-3-carboxylate

C19H23NO6 — CID 123267762

IUPACethyl 1-benzyl-2-(3-ethoxyoxetan-3-yl)-4,5-dioxopyrrolidine-3-carboxylate
SMILESCCOC(=O)C1C(=O)C(=O)N(Cc2ccccc2)C1C1(OCC)COC1
InChIInChI=1S/C19H23NO6/c1-3-25-18(23)14-15(21)17(22)20(10-13-8-6-5-7-9-13)16(14)19(26-4-2)11-24-12-19/h5-9,14,16H,3-4,10-12H2,1-2H3
InChIKeyDZIKMSJFNFTVSV-UHFFFAOYSA-N
MW361.39 g/mol
LogP0.95
Rot. Bonds7

About ethyl 1-benzyl-2-(3-ethoxyoxetan-3-yl)-4,5-dioxopyrrolidine-3-carboxylate

ethyl 1-benzyl-2-(3-ethoxyoxetan-3-yl)-4,5-dioxopyrrolidine-3-carboxylate (PubChem CID 123267762) has the molecular formula C19H23NO6 and a molecular weight of 361.39 g/mol. Its IUPAC name is ethyl 1-benzyl-2-(3-ethoxyoxetan-3-yl)-4,5-dioxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-2-(3-ethoxyoxetan-3-yl)-4,5-dioxopyrrolidine-3-carboxylate
PubChem CID123267762
Molecular FormulaC19H23NO6
Molecular Weight361.39 g/mol
Exact Mass361.15
IUPAC Nameethyl 1-benzyl-2-(3-ethoxyoxetan-3-yl)-4,5-dioxopyrrolidine-3-carboxylate
SMILESCCOC(=O)C1C(=O)C(=O)N(Cc2ccccc2)C1C1(OCC)COC1
InChIInChI=1S/C19H23NO6/c1-3-25-18(23)14-15(21)17(22)20(10-13-8-6-5-7-9-13)16(14)19(26-4-2)11-24-12-19/h5-9,14,16H,3-4,10-12H2,1-2H3
InChIKeyDZIKMSJFNFTVSV-UHFFFAOYSA-N
XLogP0.95
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Diethyl 1-benzyl-4,5-dioxopyrrolidine-2,3-dicarboxylate
CID 244318
Ethyl 1-benzyl-5-(methoxymethyl)-4-oxopyrrolidine-3-carboxylate
CID 273746
(4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]azetidine-2,3-dione
CID 11357834
[(1R)-1-[(2S,3S)-1-benzhydryl-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl]ethyl] acetate
CID 134835200
methyl (2S,3S)-3-(1-acetyloxyethyl)-1-benzyl-4-oxoazetidine-2-carboxylate
CID 134943582
ethyl (2R)-2-[(2S,3S)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-4-oxoazetidin-3-yl]-2-hydroxyacetate
CID 139091310
methyl (3R,5R)-1-benzyl-3-(2-ethoxy-2-oxoethyl)-5-methyl-2,4-dioxopyrrolidine-3-carboxylate
CID 139232622
methyl (3S,5R)-1-benzyl-3-(2-ethoxy-2-oxoethyl)-5-methyl-2,4-dioxopyrrolidine-3-carboxylate
CID 139232623
methyl (5R)-1-benzyl-3-(2-ethoxy-2-oxoethyl)-5-methyl-2,4-dioxopyrrolidine-3-carboxylate
CID 139232627
[(1S,5S,6S,7R)-6-acetyloxy-8-benzyl-9-oxo-3-oxa-8-azabicyclo[5.2.0]nonan-5-yl] acetate
CID 168353324
methyl (2R,4S)-2-(2-ethoxy-2-oxoethyl)-5-oxo-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]oxolane-2-carboxylate
CID 101061220
ethyl (2S,3R)-1-benzyl-3-(2-methyl-1,3-dioxolan-2-yl)-4-oxoazetidine-2-carboxylate
CID 54465263

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-2-(3-ethoxyoxetan-3-yl)-4,5-dioxopyrrolidine-3-carboxylate?
The IUPAC name of ethyl 1-benzyl-2-(3-ethoxyoxetan-3-yl)-4,5-dioxopyrrolidine-3-carboxylate (CID 123267762) is ethyl 1-benzyl-2-(3-ethoxyoxetan-3-yl)-4,5-dioxopyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-2-(3-ethoxyoxetan-3-yl)-4,5-dioxopyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 1-benzyl-2-(3-ethoxyoxetan-3-yl)-4,5-dioxopyrrolidine-3-carboxylate is CCOC(=O)C1C(=O)C(=O)N(Cc2ccccc2)C1C1(OCC)COC1.
What is the InChIKey of ethyl 1-benzyl-2-(3-ethoxyoxetan-3-yl)-4,5-dioxopyrrolidine-3-carboxylate?
The InChIKey is DZIKMSJFNFTVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO6/c1-3-25-18(23)14-15(21)17(22)20(10-13-8-6-5-7-9-13)16(14)19(26-4-2)11-24-12-19/h5-9,14,16H,3-4,10-12H2,1-2H3.
What are the key properties of ethyl 1-benzyl-2-(3-ethoxyoxetan-3-yl)-4,5-dioxopyrrolidine-3-carboxylate?
ethyl 1-benzyl-2-(3-ethoxyoxetan-3-yl)-4,5-dioxopyrrolidine-3-carboxylate has a molecular weight of 361.39 g/mol, XLogP of 0.95, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-2-(3-ethoxyoxetan-3-yl)-4,5-dioxopyrrolidine-3-carboxylate is sourced from PubChem (CID 123267762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).