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

C14H16FN3O3 — CID 154980430

IUPAC(3S)-3-[(4Z)-4-[(E)-1-amino-3-fluorobut-2-enylidene]-3-methylidene-2-oxopyrrolidin-1-yl]piperidine-2,6-dione
SMILESC=C1C(=O)N([C@H]2CCC(=O)NC2=O)C/C1=C(N)/C=C(\C)F
InChIInChI=1S/C14H16FN3O3/c1-7(15)5-10(16)9-6-18(14(21)8(9)2)11-3-4-12(19)17-13(11)20/h5,11H,2-4,6,16H2,1H3,(H,17,19,20)/b7-5+,10-9+/t11-/m0/s1
InChIKeyLVXUQUXECCTXBH-AARCUEPPSA-N
MW293.30 g/mol
LogP0.28
Rot. Bonds2

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

(3S)-3-[(4Z)-4-[(E)-1-amino-3-fluorobut-2-enylidene]-3-methylidene-2-oxopyrrolidin-1-yl]piperidine-2,6-dione (PubChem CID 154980430) has the molecular formula C14H16FN3O3 and a molecular weight of 293.30 g/mol. Its IUPAC name is (3S)-3-[(4Z)-4-[(E)-1-amino-3-fluorobut-2-enylidene]-3-methylidene-2-oxopyrrolidin-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name(3S)-3-[(4Z)-4-[(E)-1-amino-3-fluorobut-2-enylidene]-3-methylidene-2-oxopyrrolidin-1-yl]piperidine-2,6-dione
PubChem CID154980430
Molecular FormulaC14H16FN3O3
Molecular Weight293.30 g/mol
Exact Mass293.12
IUPAC Name(3S)-3-[(4Z)-4-[(E)-1-amino-3-fluorobut-2-enylidene]-3-methylidene-2-oxopyrrolidin-1-yl]piperidine-2,6-dione
SMILESC=C1C(=O)N([C@H]2CCC(=O)NC2=O)C/C1=C(N)/C=C(\C)F
InChIInChI=1S/C14H16FN3O3/c1-7(15)5-10(16)9-6-18(14(21)8(9)2)11-3-4-12(19)17-13(11)20/h5,11H,2-4,6,16H2,1H3,(H,17,19,20)/b7-5+,10-9+/t11-/m0/s1
InChIKeyLVXUQUXECCTXBH-AARCUEPPSA-N
XLogP0.28
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 50.28
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(4Z)-4-[(E)-1-amino-3-fluorobut-2-enylidene]-3-methylidene-2-oxopyrrolidin-1-yl]piperidine-2,6-dione?
The IUPAC name of (3S)-3-[(4Z)-4-[(E)-1-amino-3-fluorobut-2-enylidene]-3-methylidene-2-oxopyrrolidin-1-yl]piperidine-2,6-dione (CID 154980430) is (3S)-3-[(4Z)-4-[(E)-1-amino-3-fluorobut-2-enylidene]-3-methylidene-2-oxopyrrolidin-1-yl]piperidine-2,6-dione.
What is the SMILES notation for (3S)-3-[(4Z)-4-[(E)-1-amino-3-fluorobut-2-enylidene]-3-methylidene-2-oxopyrrolidin-1-yl]piperidine-2,6-dione?
The canonical SMILES for (3S)-3-[(4Z)-4-[(E)-1-amino-3-fluorobut-2-enylidene]-3-methylidene-2-oxopyrrolidin-1-yl]piperidine-2,6-dione is C=C1C(=O)N([C@H]2CCC(=O)NC2=O)C/C1=C(N)/C=C(\C)F.
What is the InChIKey of (3S)-3-[(4Z)-4-[(E)-1-amino-3-fluorobut-2-enylidene]-3-methylidene-2-oxopyrrolidin-1-yl]piperidine-2,6-dione?
The InChIKey is LVXUQUXECCTXBH-AARCUEPPSA-N. The full InChI is InChI=1S/C14H16FN3O3/c1-7(15)5-10(16)9-6-18(14(21)8(9)2)11-3-4-12(19)17-13(11)20/h5,11H,2-4,6,16H2,1H3,(H,17,19,20)/b7-5+,10-9+/t11-/m0/s1.
What are the key properties of (3S)-3-[(4Z)-4-[(E)-1-amino-3-fluorobut-2-enylidene]-3-methylidene-2-oxopyrrolidin-1-yl]piperidine-2,6-dione?
(3S)-3-[(4Z)-4-[(E)-1-amino-3-fluorobut-2-enylidene]-3-methylidene-2-oxopyrrolidin-1-yl]piperidine-2,6-dione has a molecular weight of 293.30 g/mol, XLogP of 0.28, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(4Z)-4-[(E)-1-amino-3-fluorobut-2-enylidene]-3-methylidene-2-oxopyrrolidin-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 154980430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).