3-[(3E)-3-[(Z)-but-2-enylidene]-4-methylidene-2,5-dioxopyrrolidin-1-yl]-3-fluoropiperidine-2,6-dione;ethane

C16H19FN2O4 — CID 163290592

IUPAC3-[(3E)-3-[(Z)-but-2-enylidene]-4-methylidene-2,5-dioxopyrrolidin-1-yl]-3-fluoropiperidine-2,6-dione;ethane
SMILESC=C1C(=O)N(C2(F)CCC(=O)NC2=O)C(=O)/C1=C/C=C\C.CC
InChIInChI=1S/C14H13FN2O4.C2H6/c1-3-4-5-9-8(2)11(19)17(12(9)20)14(15)7-6-10(18)16-13(14)21;1-2/h3-5H,2,6-7H2,1H3,(H,16,18,21);1-2H3/b4-3-,9-5+;
InChIKeyRWSKQDIEOZHRIX-PIJLWJNCSA-N
MW322.34 g/mol
LogP1.54
Rot. Bonds2

About 3-[(3E)-3-[(Z)-but-2-enylidene]-4-methylidene-2,5-dioxopyrrolidin-1-yl]-3-fluoropiperidine-2,6-dione;ethane

3-[(3E)-3-[(Z)-but-2-enylidene]-4-methylidene-2,5-dioxopyrrolidin-1-yl]-3-fluoropiperidine-2,6-dione;ethane (PubChem CID 163290592) has the molecular formula C16H19FN2O4 and a molecular weight of 322.34 g/mol. Its IUPAC name is 3-[(3E)-3-[(Z)-but-2-enylidene]-4-methylidene-2,5-dioxopyrrolidin-1-yl]-3-fluoropiperidine-2,6-dione;ethane.

Molecular Properties

Compound Name3-[(3E)-3-[(Z)-but-2-enylidene]-4-methylidene-2,5-dioxopyrrolidin-1-yl]-3-fluoropiperidine-2,6-dione;ethane
PubChem CID163290592
Molecular FormulaC16H19FN2O4
Molecular Weight322.34 g/mol
Exact Mass322.13
IUPAC Name3-[(3E)-3-[(Z)-but-2-enylidene]-4-methylidene-2,5-dioxopyrrolidin-1-yl]-3-fluoropiperidine-2,6-dione;ethane
SMILESC=C1C(=O)N(C2(F)CCC(=O)NC2=O)C(=O)/C1=C/C=C\C.CC
InChIInChI=1S/C14H13FN2O4.C2H6/c1-3-4-5-9-8(2)11(19)17(12(9)20)14(15)7-6-10(18)16-13(14)21;1-2/h3-5H,2,6-7H2,1H3,(H,16,18,21);1-2H3/b4-3-,9-5+;
InChIKeyRWSKQDIEOZHRIX-PIJLWJNCSA-N
XLogP1.54
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3E)-3-[(Z)-but-2-enylidene]-4-methylidene-2,5-dioxopyrrolidin-1-yl]-3-fluoropiperidine-2,6-dione;ethane?
The IUPAC name of 3-[(3E)-3-[(Z)-but-2-enylidene]-4-methylidene-2,5-dioxopyrrolidin-1-yl]-3-fluoropiperidine-2,6-dione;ethane (CID 163290592) is 3-[(3E)-3-[(Z)-but-2-enylidene]-4-methylidene-2,5-dioxopyrrolidin-1-yl]-3-fluoropiperidine-2,6-dione;ethane.
What is the SMILES notation for 3-[(3E)-3-[(Z)-but-2-enylidene]-4-methylidene-2,5-dioxopyrrolidin-1-yl]-3-fluoropiperidine-2,6-dione;ethane?
The canonical SMILES for 3-[(3E)-3-[(Z)-but-2-enylidene]-4-methylidene-2,5-dioxopyrrolidin-1-yl]-3-fluoropiperidine-2,6-dione;ethane is C=C1C(=O)N(C2(F)CCC(=O)NC2=O)C(=O)/C1=C/C=C\C.CC.
What is the InChIKey of 3-[(3E)-3-[(Z)-but-2-enylidene]-4-methylidene-2,5-dioxopyrrolidin-1-yl]-3-fluoropiperidine-2,6-dione;ethane?
The InChIKey is RWSKQDIEOZHRIX-PIJLWJNCSA-N. The full InChI is InChI=1S/C14H13FN2O4.C2H6/c1-3-4-5-9-8(2)11(19)17(12(9)20)14(15)7-6-10(18)16-13(14)21;1-2/h3-5H,2,6-7H2,1H3,(H,16,18,21);1-2H3/b4-3-,9-5+;.
What are the key properties of 3-[(3E)-3-[(Z)-but-2-enylidene]-4-methylidene-2,5-dioxopyrrolidin-1-yl]-3-fluoropiperidine-2,6-dione;ethane?
3-[(3E)-3-[(Z)-but-2-enylidene]-4-methylidene-2,5-dioxopyrrolidin-1-yl]-3-fluoropiperidine-2,6-dione;ethane has a molecular weight of 322.34 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E)-3-[(Z)-but-2-enylidene]-4-methylidene-2,5-dioxopyrrolidin-1-yl]-3-fluoropiperidine-2,6-dione;ethane is sourced from PubChem (CID 163290592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).