3-[(3Z)-3-[(Z)-1-fluorobut-2-enylidene]-4-methylidene-2-oxopyrrolidin-1-yl]piperidine-2,6-dione

C14H15FN2O3 — CID 166105806

IUPAC3-[(3Z)-3-[(Z)-1-fluorobut-2-enylidene]-4-methylidene-2-oxopyrrolidin-1-yl]piperidine-2,6-dione
SMILESC=C1CN(C2CCC(=O)NC2=O)C(=O)/C1=C(F)/C=C\C
InChIInChI=1S/C14H15FN2O3/c1-3-4-9(15)12-8(2)7-17(14(12)20)10-5-6-11(18)16-13(10)19/h3-4,10H,2,5-7H2,1H3,(H,16,18,19)/b4-3-,12-9-
InChIKeyKHRNKVVXDXAHOM-UYOLCUGSSA-N
MW278.28 g/mol
LogP0.99
Rot. Bonds2

About 3-[(3Z)-3-[(Z)-1-fluorobut-2-enylidene]-4-methylidene-2-oxopyrrolidin-1-yl]piperidine-2,6-dione

3-[(3Z)-3-[(Z)-1-fluorobut-2-enylidene]-4-methylidene-2-oxopyrrolidin-1-yl]piperidine-2,6-dione (PubChem CID 166105806) has the molecular formula C14H15FN2O3 and a molecular weight of 278.28 g/mol. Its IUPAC name is 3-[(3Z)-3-[(Z)-1-fluorobut-2-enylidene]-4-methylidene-2-oxopyrrolidin-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[(3Z)-3-[(Z)-1-fluorobut-2-enylidene]-4-methylidene-2-oxopyrrolidin-1-yl]piperidine-2,6-dione
PubChem CID166105806
Molecular FormulaC14H15FN2O3
Molecular Weight278.28 g/mol
Exact Mass278.11
IUPAC Name3-[(3Z)-3-[(Z)-1-fluorobut-2-enylidene]-4-methylidene-2-oxopyrrolidin-1-yl]piperidine-2,6-dione
SMILESC=C1CN(C2CCC(=O)NC2=O)C(=O)/C1=C(F)/C=C\C
InChIInChI=1S/C14H15FN2O3/c1-3-4-9(15)12-8(2)7-17(14(12)20)10-5-6-11(18)16-13(10)19/h3-4,10H,2,5-7H2,1H3,(H,16,18,19)/b4-3-,12-9-
InChIKeyKHRNKVVXDXAHOM-UYOLCUGSSA-N
XLogP0.99
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.28
LogP ≤ 50.99
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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Frequently Asked Questions

What is the IUPAC name of 3-[(3Z)-3-[(Z)-1-fluorobut-2-enylidene]-4-methylidene-2-oxopyrrolidin-1-yl]piperidine-2,6-dione?
The IUPAC name of 3-[(3Z)-3-[(Z)-1-fluorobut-2-enylidene]-4-methylidene-2-oxopyrrolidin-1-yl]piperidine-2,6-dione (CID 166105806) is 3-[(3Z)-3-[(Z)-1-fluorobut-2-enylidene]-4-methylidene-2-oxopyrrolidin-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[(3Z)-3-[(Z)-1-fluorobut-2-enylidene]-4-methylidene-2-oxopyrrolidin-1-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[(3Z)-3-[(Z)-1-fluorobut-2-enylidene]-4-methylidene-2-oxopyrrolidin-1-yl]piperidine-2,6-dione is C=C1CN(C2CCC(=O)NC2=O)C(=O)/C1=C(F)/C=C\C.
What is the InChIKey of 3-[(3Z)-3-[(Z)-1-fluorobut-2-enylidene]-4-methylidene-2-oxopyrrolidin-1-yl]piperidine-2,6-dione?
The InChIKey is KHRNKVVXDXAHOM-UYOLCUGSSA-N. The full InChI is InChI=1S/C14H15FN2O3/c1-3-4-9(15)12-8(2)7-17(14(12)20)10-5-6-11(18)16-13(10)19/h3-4,10H,2,5-7H2,1H3,(H,16,18,19)/b4-3-,12-9-.
What are the key properties of 3-[(3Z)-3-[(Z)-1-fluorobut-2-enylidene]-4-methylidene-2-oxopyrrolidin-1-yl]piperidine-2,6-dione?
3-[(3Z)-3-[(Z)-1-fluorobut-2-enylidene]-4-methylidene-2-oxopyrrolidin-1-yl]piperidine-2,6-dione has a molecular weight of 278.28 g/mol, XLogP of 0.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3Z)-3-[(Z)-1-fluorobut-2-enylidene]-4-methylidene-2-oxopyrrolidin-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 166105806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).