ethyl 2-[(3R)-1-benzyl-2,5-dioxopyrrolidin-3-yl]buta-2,3-dienoate

C17H17NO4 — CID 139260043

IUPACethyl 2-[(3R)-1-benzyl-2,5-dioxopyrrolidin-3-yl]buta-2,3-dienoate
SMILESC=C=C(C(=O)OCC)[C@H]1CC(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C17H17NO4/c1-3-13(17(21)22-4-2)14-10-15(19)18(16(14)20)11-12-8-6-5-7-9-12/h5-9,14H,1,4,10-11H2,2H3/t14-/m1/s1
InChIKeySYJXWQLUNOKQPC-CQSZACIVSA-N
MW299.33 g/mol
LogP1.84
Rot. Bonds5

About ethyl 2-[(3R)-1-benzyl-2,5-dioxopyrrolidin-3-yl]buta-2,3-dienoate

ethyl 2-[(3R)-1-benzyl-2,5-dioxopyrrolidin-3-yl]buta-2,3-dienoate (PubChem CID 139260043) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is ethyl 2-[(3R)-1-benzyl-2,5-dioxopyrrolidin-3-yl]buta-2,3-dienoate.

Molecular Properties

Compound Nameethyl 2-[(3R)-1-benzyl-2,5-dioxopyrrolidin-3-yl]buta-2,3-dienoate
PubChem CID139260043
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Nameethyl 2-[(3R)-1-benzyl-2,5-dioxopyrrolidin-3-yl]buta-2,3-dienoate
SMILESC=C=C(C(=O)OCC)[C@H]1CC(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C17H17NO4/c1-3-13(17(21)22-4-2)14-10-15(19)18(16(14)20)11-12-8-6-5-7-9-12/h5-9,14H,1,4,10-11H2,2H3/t14-/m1/s1
InChIKeySYJXWQLUNOKQPC-CQSZACIVSA-N
XLogP1.84
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

Ethyl 1-benzyl-5-oxopyrrolidine-2-carboxylate
CID 563064
ethyl (3aS,6aS)-2-[(4-fluorophenyl)methyl]-1,3-dioxo-6,6a-dihydro-3aH-cyclopenta[c]pyrrole-4-carboxylate
CID 139259917
propan-2-yl (3aS,6aS)-2-[(4-fluorophenyl)methyl]-1,3-dioxo-6,6a-dihydro-3aH-cyclopenta[c]pyrrole-4-carboxylate
CID 139259930
ethyl 2-[(3R)-1-[(4-fluorophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]buta-2,3-dienoate
CID 139260057
methyl (1R,5S,6S)-3-benzyl-6-fluoro-2,4-dioxo-3-azabicyclo[3.2.0]heptane-6-carboxylate
CID 168329535
ethyl 2-benzyl-1,3-dioxo-6,6a-dihydro-3aH-cyclopenta[c]pyrrole-4-carboxylate
CID 51359082
Ethyl 1-benzyl-7-methyl-5-oxo-2,3,6,7-tetrahydroimidazo[1,2-a]pyridine-8-carboxylate
CID 14119997
(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
1-Benzyl-4-[3-(ethoxycarbonyl)-1-fluorocyclobutan-3-yl]-2-pyrrolidone
CID 18427803
tert-butyl (2S)-4-fluoro-2-[(3S)-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]butanoate
CID 139781995

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3R)-1-benzyl-2,5-dioxopyrrolidin-3-yl]buta-2,3-dienoate?
The IUPAC name of ethyl 2-[(3R)-1-benzyl-2,5-dioxopyrrolidin-3-yl]buta-2,3-dienoate (CID 139260043) is ethyl 2-[(3R)-1-benzyl-2,5-dioxopyrrolidin-3-yl]buta-2,3-dienoate.
What is the SMILES notation for ethyl 2-[(3R)-1-benzyl-2,5-dioxopyrrolidin-3-yl]buta-2,3-dienoate?
The canonical SMILES for ethyl 2-[(3R)-1-benzyl-2,5-dioxopyrrolidin-3-yl]buta-2,3-dienoate is C=C=C(C(=O)OCC)[C@H]1CC(=O)N(Cc2ccccc2)C1=O.
What is the InChIKey of ethyl 2-[(3R)-1-benzyl-2,5-dioxopyrrolidin-3-yl]buta-2,3-dienoate?
The InChIKey is SYJXWQLUNOKQPC-CQSZACIVSA-N. The full InChI is InChI=1S/C17H17NO4/c1-3-13(17(21)22-4-2)14-10-15(19)18(16(14)20)11-12-8-6-5-7-9-12/h5-9,14H,1,4,10-11H2,2H3/t14-/m1/s1.
What are the key properties of ethyl 2-[(3R)-1-benzyl-2,5-dioxopyrrolidin-3-yl]buta-2,3-dienoate?
ethyl 2-[(3R)-1-benzyl-2,5-dioxopyrrolidin-3-yl]buta-2,3-dienoate has a molecular weight of 299.33 g/mol, XLogP of 1.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3R)-1-benzyl-2,5-dioxopyrrolidin-3-yl]buta-2,3-dienoate is sourced from PubChem (CID 139260043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).