2-[(3E)-3-[(4-tert-butylphenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]acetic acid

C17H19NO4 — CID 110458324

IUPAC2-[(3E)-3-[(4-tert-butylphenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]acetic acid
SMILESCC(C)(C)c1ccc(/C=C2\CC(=O)N(CC(=O)O)C2=O)cc1
InChIInChI=1S/C17H19NO4/c1-17(2,3)13-6-4-11(5-7-13)8-12-9-14(19)18(16(12)22)10-15(20)21/h4-8H,9-10H2,1-3H3,(H,20,21)/b12-8+
InChIKeyZRUQWKACMPLMPN-XYOKQWHBSA-N
MW301.34 g/mol
LogP2.21
Rot. Bonds3

About 2-[(3E)-3-[(4-tert-butylphenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]acetic acid

2-[(3E)-3-[(4-tert-butylphenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]acetic acid (PubChem CID 110458324) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is 2-[(3E)-3-[(4-tert-butylphenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3E)-3-[(4-tert-butylphenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]acetic acid
PubChem CID110458324
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name2-[(3E)-3-[(4-tert-butylphenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]acetic acid
SMILESCC(C)(C)c1ccc(/C=C2\CC(=O)N(CC(=O)O)C2=O)cc1
InChIInChI=1S/C17H19NO4/c1-17(2,3)13-6-4-11(5-7-13)8-12-9-14(19)18(16(12)22)10-15(20)21/h4-8H,9-10H2,1-3H3,(H,20,21)/b12-8+
InChIKeyZRUQWKACMPLMPN-XYOKQWHBSA-N
XLogP2.21
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-[(3E)-3-[(4-methylphenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]acetic acid
CID 110458292
2-[(3E)-3-[(3,5-difluorophenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]acetic acid
CID 110458306
2-[(3E)-3-(1,3-benzodioxol-5-ylmethylidene)-2,5-dioxopyrrolidin-1-yl]acetic acid
CID 110458312
2-[(3E)-3-[[4-(morpholin-4-ylmethyl)phenyl]methylidene]-2,5-dioxopyrrolidin-1-yl]acetic acid
CID 110458333
3-benzylidene-1-ethylpyrrolidine-2,5-dione
CID 75089434
ethyl 8-[(3E)-3-benzylidene-2,5-dioxopyrrolidin-1-yl]octanoate
CID 169092059
3-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;3-[(5Z)-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 158135642
2-[3-[(4-tert-butylphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]acetic acid
CID 110458273
2-[(4-tert-butylphenyl)methylidene]cyclohexan-1-one
CID 72644283
(E)-6-(4-tert-butylphenyl)hex-5-enoic acid
CID 95457618
3,5-bis[(4-tert-butylphenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one
CID 140841446
(2Z,6E)-2,6-bis[(4-tert-butylphenyl)methylidene]-4-methylcyclohexan-1-one
CID 17370191

Frequently Asked Questions

What is the IUPAC name of 2-[(3E)-3-[(4-tert-butylphenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]acetic acid?
The IUPAC name of 2-[(3E)-3-[(4-tert-butylphenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]acetic acid (CID 110458324) is 2-[(3E)-3-[(4-tert-butylphenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]acetic acid.
What is the SMILES notation for 2-[(3E)-3-[(4-tert-butylphenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]acetic acid?
The canonical SMILES for 2-[(3E)-3-[(4-tert-butylphenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]acetic acid is CC(C)(C)c1ccc(/C=C2\CC(=O)N(CC(=O)O)C2=O)cc1.
What is the InChIKey of 2-[(3E)-3-[(4-tert-butylphenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]acetic acid?
The InChIKey is ZRUQWKACMPLMPN-XYOKQWHBSA-N. The full InChI is InChI=1S/C17H19NO4/c1-17(2,3)13-6-4-11(5-7-13)8-12-9-14(19)18(16(12)22)10-15(20)21/h4-8H,9-10H2,1-3H3,(H,20,21)/b12-8+.
What are the key properties of 2-[(3E)-3-[(4-tert-butylphenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]acetic acid?
2-[(3E)-3-[(4-tert-butylphenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]acetic acid has a molecular weight of 301.34 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-3-[(4-tert-butylphenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 110458324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).