3-[(4Z)-4-[(4-methoxyphenyl)methylidene]-2,3-dioxopyrrolidin-1-yl]propanoic acid

C15H15NO5 — CID 92525093

IUPAC3-[(4Z)-4-[(4-methoxyphenyl)methylidene]-2,3-dioxopyrrolidin-1-yl]propanoic acid
SMILESCOc1ccc(/C=C2/CN(CCC(=O)O)C(=O)C2=O)cc1
InChIInChI=1S/C15H15NO5/c1-21-12-4-2-10(3-5-12)8-11-9-16(7-6-13(17)18)15(20)14(11)19/h2-5,8H,6-7,9H2,1H3,(H,17,18)/b11-8-
InChIKeyFFZFOPJYTBRNAG-FLIBITNWSA-N
MW289.29 g/mol
LogP0.96
Rot. Bonds5

About 3-[(4Z)-4-[(4-methoxyphenyl)methylidene]-2,3-dioxopyrrolidin-1-yl]propanoic acid

3-[(4Z)-4-[(4-methoxyphenyl)methylidene]-2,3-dioxopyrrolidin-1-yl]propanoic acid (PubChem CID 92525093) has the molecular formula C15H15NO5 and a molecular weight of 289.29 g/mol. Its IUPAC name is 3-[(4Z)-4-[(4-methoxyphenyl)methylidene]-2,3-dioxopyrrolidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[(4Z)-4-[(4-methoxyphenyl)methylidene]-2,3-dioxopyrrolidin-1-yl]propanoic acid
PubChem CID92525093
Molecular FormulaC15H15NO5
Molecular Weight289.29 g/mol
Exact Mass289.10
IUPAC Name3-[(4Z)-4-[(4-methoxyphenyl)methylidene]-2,3-dioxopyrrolidin-1-yl]propanoic acid
SMILESCOc1ccc(/C=C2/CN(CCC(=O)O)C(=O)C2=O)cc1
InChIInChI=1S/C15H15NO5/c1-21-12-4-2-10(3-5-12)8-11-9-16(7-6-13(17)18)15(20)14(11)19/h2-5,8H,6-7,9H2,1H3,(H,17,18)/b11-8-
InChIKeyFFZFOPJYTBRNAG-FLIBITNWSA-N
XLogP0.96
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4Z)-4-[(4-methoxyphenyl)methylidene]-2,3-dioxopyrrolidin-1-yl]propanoic acid?
The IUPAC name of 3-[(4Z)-4-[(4-methoxyphenyl)methylidene]-2,3-dioxopyrrolidin-1-yl]propanoic acid (CID 92525093) is 3-[(4Z)-4-[(4-methoxyphenyl)methylidene]-2,3-dioxopyrrolidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[(4Z)-4-[(4-methoxyphenyl)methylidene]-2,3-dioxopyrrolidin-1-yl]propanoic acid?
The canonical SMILES for 3-[(4Z)-4-[(4-methoxyphenyl)methylidene]-2,3-dioxopyrrolidin-1-yl]propanoic acid is COc1ccc(/C=C2/CN(CCC(=O)O)C(=O)C2=O)cc1.
What is the InChIKey of 3-[(4Z)-4-[(4-methoxyphenyl)methylidene]-2,3-dioxopyrrolidin-1-yl]propanoic acid?
The InChIKey is FFZFOPJYTBRNAG-FLIBITNWSA-N. The full InChI is InChI=1S/C15H15NO5/c1-21-12-4-2-10(3-5-12)8-11-9-16(7-6-13(17)18)15(20)14(11)19/h2-5,8H,6-7,9H2,1H3,(H,17,18)/b11-8-.
What are the key properties of 3-[(4Z)-4-[(4-methoxyphenyl)methylidene]-2,3-dioxopyrrolidin-1-yl]propanoic acid?
3-[(4Z)-4-[(4-methoxyphenyl)methylidene]-2,3-dioxopyrrolidin-1-yl]propanoic acid has a molecular weight of 289.29 g/mol, XLogP of 0.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4Z)-4-[(4-methoxyphenyl)methylidene]-2,3-dioxopyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 92525093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).