ethyl 2-[(3R)-1-[(4-fluorophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]buta-2,3-dienoate

C17H16FNO4 — CID 139260057

IUPACethyl 2-[(3R)-1-[(4-fluorophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]buta-2,3-dienoate
SMILESC=C=C(C(=O)OCC)[C@H]1CC(=O)N(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C17H16FNO4/c1-3-13(17(22)23-4-2)14-9-15(20)19(16(14)21)10-11-5-7-12(18)8-6-11/h5-8,14H,1,4,9-10H2,2H3/t14-/m1/s1
InChIKeyCCZWISWBWOLZIA-CQSZACIVSA-N
MW317.32 g/mol
LogP1.98
Rot. Bonds5

About ethyl 2-[(3R)-1-[(4-fluorophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]buta-2,3-dienoate

ethyl 2-[(3R)-1-[(4-fluorophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]buta-2,3-dienoate (PubChem CID 139260057) has the molecular formula C17H16FNO4 and a molecular weight of 317.32 g/mol. Its IUPAC name is ethyl 2-[(3R)-1-[(4-fluorophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]buta-2,3-dienoate.

Molecular Properties

Compound Nameethyl 2-[(3R)-1-[(4-fluorophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]buta-2,3-dienoate
PubChem CID139260057
Molecular FormulaC17H16FNO4
Molecular Weight317.32 g/mol
Exact Mass317.11
IUPAC Nameethyl 2-[(3R)-1-[(4-fluorophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]buta-2,3-dienoate
SMILESC=C=C(C(=O)OCC)[C@H]1CC(=O)N(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C17H16FNO4/c1-3-13(17(22)23-4-2)14-9-15(20)19(16(14)21)10-11-5-7-12(18)8-6-11/h5-8,14H,1,4,9-10H2,2H3/t14-/m1/s1
InChIKeyCCZWISWBWOLZIA-CQSZACIVSA-N
XLogP1.98
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 51.98
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 (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
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
(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-(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
Ethyl 1-[4-fluoro-5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]cyclopropane-1-carboxylate
CID 21260991
Ethyl 1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 23326515

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3R)-1-[(4-fluorophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]buta-2,3-dienoate?
The IUPAC name of ethyl 2-[(3R)-1-[(4-fluorophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]buta-2,3-dienoate (CID 139260057) is ethyl 2-[(3R)-1-[(4-fluorophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]buta-2,3-dienoate.
What is the SMILES notation for ethyl 2-[(3R)-1-[(4-fluorophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]buta-2,3-dienoate?
The canonical SMILES for ethyl 2-[(3R)-1-[(4-fluorophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]buta-2,3-dienoate is C=C=C(C(=O)OCC)[C@H]1CC(=O)N(Cc2ccc(F)cc2)C1=O.
What is the InChIKey of ethyl 2-[(3R)-1-[(4-fluorophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]buta-2,3-dienoate?
The InChIKey is CCZWISWBWOLZIA-CQSZACIVSA-N. The full InChI is InChI=1S/C17H16FNO4/c1-3-13(17(22)23-4-2)14-9-15(20)19(16(14)21)10-11-5-7-12(18)8-6-11/h5-8,14H,1,4,9-10H2,2H3/t14-/m1/s1.
What are the key properties of ethyl 2-[(3R)-1-[(4-fluorophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]buta-2,3-dienoate?
ethyl 2-[(3R)-1-[(4-fluorophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]buta-2,3-dienoate has a molecular weight of 317.32 g/mol, XLogP of 1.98, 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-[(4-fluorophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]buta-2,3-dienoate is sourced from PubChem (CID 139260057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).