(E)-1-[3-(4-fluorophenyl)pyrrolidin-1-yl]-3-(1-hydroxypyridin-1-ium-4-yl)but-2-en-1-one

C19H20FN2O2+ — CID 143583526

IUPAC(E)-1-[3-(4-fluorophenyl)pyrrolidin-1-yl]-3-(1-hydroxypyridin-1-ium-4-yl)but-2-en-1-one
SMILESC/C(=C\C(=O)N1CCC(c2ccc(F)cc2)C1)c1cc[n+](O)cc1
InChIInChI=1S/C19H20FN2O2/c1-14(15-7-10-22(24)11-8-15)12-19(23)21-9-6-17(13-21)16-2-4-18(20)5-3-16/h2-5,7-8,10-12,17,24H,6,9,13H2,1H3/q+1/b14-12+
InChIKeyRSMAQXDKUZTGQJ-WYMLVPIESA-N
MW327.38 g/mol
LogP2.77
Rot. Bonds3

About (E)-1-[3-(4-fluorophenyl)pyrrolidin-1-yl]-3-(1-hydroxypyridin-1-ium-4-yl)but-2-en-1-one

(E)-1-[3-(4-fluorophenyl)pyrrolidin-1-yl]-3-(1-hydroxypyridin-1-ium-4-yl)but-2-en-1-one (PubChem CID 143583526) has the molecular formula C19H20FN2O2+ and a molecular weight of 327.38 g/mol. Its IUPAC name is (E)-1-[3-(4-fluorophenyl)pyrrolidin-1-yl]-3-(1-hydroxypyridin-1-ium-4-yl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-(4-fluorophenyl)pyrrolidin-1-yl]-3-(1-hydroxypyridin-1-ium-4-yl)but-2-en-1-one
PubChem CID143583526
Molecular FormulaC19H20FN2O2+
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name(E)-1-[3-(4-fluorophenyl)pyrrolidin-1-yl]-3-(1-hydroxypyridin-1-ium-4-yl)but-2-en-1-one
SMILESC/C(=C\C(=O)N1CCC(c2ccc(F)cc2)C1)c1cc[n+](O)cc1
InChIInChI=1S/C19H20FN2O2/c1-14(15-7-10-22(24)11-8-15)12-19(23)21-9-6-17(13-21)16-2-4-18(20)5-3-16/h2-5,7-8,10-12,17,24H,6,9,13H2,1H3/q+1/b14-12+
InChIKeyRSMAQXDKUZTGQJ-WYMLVPIESA-N
XLogP2.77
TPSA44.42 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[4-(4-fluorophenyl)piperidin-1-yl]but-2-en-1-one
CID 18723464
(E)-3-(4-fluorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]but-2-en-1-one
CID 132969898
3-(4-fluorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]but-2-en-1-one;hydrochloride
CID 126778619
(Z)-3-(3-fluorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]but-2-en-1-one
CID 111561537
(4-fluorophenyl)-[3-(4-fluorophenyl)piperidin-1-yl]methanone
CID 70334763
1-(3-aminopyrrolidin-1-yl)-3-(3-fluorophenyl)but-2-en-1-one
CID 126772035
methyl 4-(4-fluorophenyl)piperidine-1-carboxylate
CID 70180289
1-[(E)-3-(2,4-difluorophenyl)but-2-enoyl]piperidine-3-carboxylic acid
CID 132984176
1-[3-(4-fluorophenyl)azepan-1-yl]propan-1-one
CID 90608725
2-[4-(4-fluorophenyl)piperidin-1-yl]-1-piperidin-1-ylethanone
CID 16674603
1-[3-(4-fluorophenyl)azepan-1-yl]-2,2-dimethylpropan-1-one
CID 90608728
3-(4-fluorophenyl)-N-(2-methylsulfonylethyl)pyrrolidine-1-carboxamide
CID 71972632

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-(4-fluorophenyl)pyrrolidin-1-yl]-3-(1-hydroxypyridin-1-ium-4-yl)but-2-en-1-one?
The IUPAC name of (E)-1-[3-(4-fluorophenyl)pyrrolidin-1-yl]-3-(1-hydroxypyridin-1-ium-4-yl)but-2-en-1-one (CID 143583526) is (E)-1-[3-(4-fluorophenyl)pyrrolidin-1-yl]-3-(1-hydroxypyridin-1-ium-4-yl)but-2-en-1-one.
What is the SMILES notation for (E)-1-[3-(4-fluorophenyl)pyrrolidin-1-yl]-3-(1-hydroxypyridin-1-ium-4-yl)but-2-en-1-one?
The canonical SMILES for (E)-1-[3-(4-fluorophenyl)pyrrolidin-1-yl]-3-(1-hydroxypyridin-1-ium-4-yl)but-2-en-1-one is C/C(=C\C(=O)N1CCC(c2ccc(F)cc2)C1)c1cc[n+](O)cc1.
What is the InChIKey of (E)-1-[3-(4-fluorophenyl)pyrrolidin-1-yl]-3-(1-hydroxypyridin-1-ium-4-yl)but-2-en-1-one?
The InChIKey is RSMAQXDKUZTGQJ-WYMLVPIESA-N. The full InChI is InChI=1S/C19H20FN2O2/c1-14(15-7-10-22(24)11-8-15)12-19(23)21-9-6-17(13-21)16-2-4-18(20)5-3-16/h2-5,7-8,10-12,17,24H,6,9,13H2,1H3/q+1/b14-12+.
What are the key properties of (E)-1-[3-(4-fluorophenyl)pyrrolidin-1-yl]-3-(1-hydroxypyridin-1-ium-4-yl)but-2-en-1-one?
(E)-1-[3-(4-fluorophenyl)pyrrolidin-1-yl]-3-(1-hydroxypyridin-1-ium-4-yl)but-2-en-1-one has a molecular weight of 327.38 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-(4-fluorophenyl)pyrrolidin-1-yl]-3-(1-hydroxypyridin-1-ium-4-yl)but-2-en-1-one is sourced from PubChem (CID 143583526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).