2-[(5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-2,3-dioxo-5-(4-propan-2-ylphenyl)pyrrolidin-1-yl]ethyl-dimethylazanium

C24H28FN2O3+ — CID 6981143

IUPAC2-[(5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-2,3-dioxo-5-(4-propan-2-ylphenyl)pyrrolidin-1-yl]ethyl-dimethylazanium
SMILESCC(C)c1ccc([C@H]2C(=C(O)c3ccc(F)cc3)C(=O)C(=O)N2CC[NH+](C)C)cc1
InChIInChI=1S/C24H27FN2O3/c1-15(2)16-5-7-17(8-6-16)21-20(22(28)18-9-11-19(25)12-10-18)23(29)24(30)27(21)14-13-26(3)4/h5-12,15,21,28H,13-14H2,1-4H3/p+1/t21-/m0/s1
InChIKeyAYBQUROSPJFBDR-NRFANRHFSA-O
MW411.50 g/mol
LogP2.52
Rot. Bonds6

About 2-[(5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-2,3-dioxo-5-(4-propan-2-ylphenyl)pyrrolidin-1-yl]ethyl-dimethylazanium

2-[(5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-2,3-dioxo-5-(4-propan-2-ylphenyl)pyrrolidin-1-yl]ethyl-dimethylazanium (PubChem CID 6981143) has the molecular formula C24H28FN2O3+ and a molecular weight of 411.50 g/mol. Its IUPAC name is 2-[(5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-2,3-dioxo-5-(4-propan-2-ylphenyl)pyrrolidin-1-yl]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[(5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-2,3-dioxo-5-(4-propan-2-ylphenyl)pyrrolidin-1-yl]ethyl-dimethylazanium
PubChem CID6981143
Molecular FormulaC24H28FN2O3+
Molecular Weight411.50 g/mol
Exact Mass411.21
IUPAC Name2-[(5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-2,3-dioxo-5-(4-propan-2-ylphenyl)pyrrolidin-1-yl]ethyl-dimethylazanium
SMILESCC(C)c1ccc([C@H]2C(=C(O)c3ccc(F)cc3)C(=O)C(=O)N2CC[NH+](C)C)cc1
InChIInChI=1S/C24H27FN2O3/c1-15(2)16-5-7-17(8-6-16)21-20(22(28)18-9-11-19(25)12-10-18)23(29)24(30)27(21)14-13-26(3)4/h5-12,15,21,28H,13-14H2,1-4H3/p+1/t21-/m0/s1
InChIKeyAYBQUROSPJFBDR-NRFANRHFSA-O
XLogP2.52
TPSA62.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(4-fluorophenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]ethyl-dimethylazanium
CID 4056652
2-[(2R)-2-(4-fluorophenyl)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium
CID 6997711
(5R)-1-[2-(dimethylamino)ethyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 1341706
(5S)-1-[3-(dimethylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 1326494
3-[4-[(4-fluorophenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]propyl-dimethylazanium
CID 4751463
2-[(5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-2,3-dioxo-5-(4-prop-2-enoxyphenyl)pyrrolidin-1-yl]ethyl-dimethylazanium
CID 6996050
(4Z)-5-(4-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-propylpyrrolidine-2,3-dione
CID 108643410
(5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-hydroxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 40910079
(5R)-1-(2-hydroxyethyl)-4-[hydroxy(phenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 7012292
(E)-[2-(4-chlorophenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-fluorophenyl)methanolate
CID 6244731
2-[2-(4-bromophenyl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium
CID 5065823
2-[(2R)-2-(4-hydroxyphenyl)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium
CID 7519059

Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-2,3-dioxo-5-(4-propan-2-ylphenyl)pyrrolidin-1-yl]ethyl-dimethylazanium?
The IUPAC name of 2-[(5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-2,3-dioxo-5-(4-propan-2-ylphenyl)pyrrolidin-1-yl]ethyl-dimethylazanium (CID 6981143) is 2-[(5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-2,3-dioxo-5-(4-propan-2-ylphenyl)pyrrolidin-1-yl]ethyl-dimethylazanium.
What is the SMILES notation for 2-[(5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-2,3-dioxo-5-(4-propan-2-ylphenyl)pyrrolidin-1-yl]ethyl-dimethylazanium?
The canonical SMILES for 2-[(5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-2,3-dioxo-5-(4-propan-2-ylphenyl)pyrrolidin-1-yl]ethyl-dimethylazanium is CC(C)c1ccc([C@H]2C(=C(O)c3ccc(F)cc3)C(=O)C(=O)N2CC[NH+](C)C)cc1.
What is the InChIKey of 2-[(5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-2,3-dioxo-5-(4-propan-2-ylphenyl)pyrrolidin-1-yl]ethyl-dimethylazanium?
The InChIKey is AYBQUROSPJFBDR-NRFANRHFSA-O. The full InChI is InChI=1S/C24H27FN2O3/c1-15(2)16-5-7-17(8-6-16)21-20(22(28)18-9-11-19(25)12-10-18)23(29)24(30)27(21)14-13-26(3)4/h5-12,15,21,28H,13-14H2,1-4H3/p+1/t21-/m0/s1.
What are the key properties of 2-[(5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-2,3-dioxo-5-(4-propan-2-ylphenyl)pyrrolidin-1-yl]ethyl-dimethylazanium?
2-[(5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-2,3-dioxo-5-(4-propan-2-ylphenyl)pyrrolidin-1-yl]ethyl-dimethylazanium has a molecular weight of 411.50 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-2,3-dioxo-5-(4-propan-2-ylphenyl)pyrrolidin-1-yl]ethyl-dimethylazanium is sourced from PubChem (CID 6981143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).