(3S)-1-(4-fluorophenyl)-3-(4-hydroxypiperidin-1-ium-1-yl)pyrrolidine-2,5-dione

C15H18FN2O3+ — CID 6937602

IUPAC(3S)-1-(4-fluorophenyl)-3-(4-hydroxypiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
SMILESO=C1C[C@H]([NH+]2CCC(O)CC2)C(=O)N1c1ccc(F)cc1
InChIInChI=1S/C15H17FN2O3/c16-10-1-3-11(4-2-10)18-14(20)9-13(15(18)21)17-7-5-12(19)6-8-17/h1-4,12-13,19H,5-9H2/p+1/t13-/m0/s1
InChIKeyXMWKAKUJKBKUJC-ZDUSSCGKSA-O
MW293.32 g/mol
LogP-0.50
Rot. Bonds2

About (3S)-1-(4-fluorophenyl)-3-(4-hydroxypiperidin-1-ium-1-yl)pyrrolidine-2,5-dione

(3S)-1-(4-fluorophenyl)-3-(4-hydroxypiperidin-1-ium-1-yl)pyrrolidine-2,5-dione (PubChem CID 6937602) has the molecular formula C15H18FN2O3+ and a molecular weight of 293.32 g/mol. Its IUPAC name is (3S)-1-(4-fluorophenyl)-3-(4-hydroxypiperidin-1-ium-1-yl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-(4-fluorophenyl)-3-(4-hydroxypiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
PubChem CID6937602
Molecular FormulaC15H18FN2O3+
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name(3S)-1-(4-fluorophenyl)-3-(4-hydroxypiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
SMILESO=C1C[C@H]([NH+]2CCC(O)CC2)C(=O)N1c1ccc(F)cc1
InChIInChI=1S/C15H17FN2O3/c16-10-1-3-11(4-2-10)18-14(20)9-13(15(18)21)17-7-5-12(19)6-8-17/h1-4,12-13,19H,5-9H2/p+1/t13-/m0/s1
InChIKeyXMWKAKUJKBKUJC-ZDUSSCGKSA-O
XLogP-0.50
TPSA62.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 5-0.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-(4-fluorophenyl)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 6960556
methyl 1-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxylate
CID 6947298
3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione
CID 4753361
(3R)-1-(4-chlorophenyl)-3-[4-(4-fluoroanilino)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 7298611
(3S)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 6968409
(3S)-3-[4-(4-fluoroanilino)piperidin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 7298601
(3R)-1-(4-iodophenyl)-3-(4-methylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6965629
1-[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide
CID 6960666
(3R)-3-(4-methylpiperidin-1-ium-1-yl)-1-phenylpyrrolidine-2,5-dione
CID 6922087
(3S)-3-[4-(4-ethoxyanilino)piperidin-1-ium-1-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione
CID 7327543
(3R)-1-(4-methoxyphenyl)-3-(4-methylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6920576
(3S)-3-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione
CID 2122868

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-fluorophenyl)-3-(4-hydroxypiperidin-1-ium-1-yl)pyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-(4-fluorophenyl)-3-(4-hydroxypiperidin-1-ium-1-yl)pyrrolidine-2,5-dione (CID 6937602) is (3S)-1-(4-fluorophenyl)-3-(4-hydroxypiperidin-1-ium-1-yl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-(4-fluorophenyl)-3-(4-hydroxypiperidin-1-ium-1-yl)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-(4-fluorophenyl)-3-(4-hydroxypiperidin-1-ium-1-yl)pyrrolidine-2,5-dione is O=C1C[C@H]([NH+]2CCC(O)CC2)C(=O)N1c1ccc(F)cc1.
What is the InChIKey of (3S)-1-(4-fluorophenyl)-3-(4-hydroxypiperidin-1-ium-1-yl)pyrrolidine-2,5-dione?
The InChIKey is XMWKAKUJKBKUJC-ZDUSSCGKSA-O. The full InChI is InChI=1S/C15H17FN2O3/c16-10-1-3-11(4-2-10)18-14(20)9-13(15(18)21)17-7-5-12(19)6-8-17/h1-4,12-13,19H,5-9H2/p+1/t13-/m0/s1.
What are the key properties of (3S)-1-(4-fluorophenyl)-3-(4-hydroxypiperidin-1-ium-1-yl)pyrrolidine-2,5-dione?
(3S)-1-(4-fluorophenyl)-3-(4-hydroxypiperidin-1-ium-1-yl)pyrrolidine-2,5-dione has a molecular weight of 293.32 g/mol, XLogP of -0.50, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-fluorophenyl)-3-(4-hydroxypiperidin-1-ium-1-yl)pyrrolidine-2,5-dione is sourced from PubChem (CID 6937602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).