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

C22H24FN2O2+ — CID 7372057

IUPAC(3S)-3-(4-benzylpiperidin-1-ium-1-yl)-1-(2-fluorophenyl)pyrrolidine-2,5-dione
SMILESO=C1C[C@H]([NH+]2CCC(Cc3ccccc3)CC2)C(=O)N1c1ccccc1F
InChIInChI=1S/C22H23FN2O2/c23-18-8-4-5-9-19(18)25-21(26)15-20(22(25)27)24-12-10-17(11-13-24)14-16-6-2-1-3-7-16/h1-9,17,20H,10-15H2/p+1/t20-/m0/s1
InChIKeyHHVGDXLQIMSRMS-FQEVSTJZSA-O
MW367.44 g/mol
LogP2.00
Rot. Bonds4

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

(3S)-3-(4-benzylpiperidin-1-ium-1-yl)-1-(2-fluorophenyl)pyrrolidine-2,5-dione (PubChem CID 7372057) has the molecular formula C22H24FN2O2+ and a molecular weight of 367.44 g/mol. Its IUPAC name is (3S)-3-(4-benzylpiperidin-1-ium-1-yl)-1-(2-fluorophenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-(4-benzylpiperidin-1-ium-1-yl)-1-(2-fluorophenyl)pyrrolidine-2,5-dione
PubChem CID7372057
Molecular FormulaC22H24FN2O2+
Molecular Weight367.44 g/mol
Exact Mass367.18
IUPAC Name(3S)-3-(4-benzylpiperidin-1-ium-1-yl)-1-(2-fluorophenyl)pyrrolidine-2,5-dione
SMILESO=C1C[C@H]([NH+]2CCC(Cc3ccccc3)CC2)C(=O)N1c1ccccc1F
InChIInChI=1S/C22H23FN2O2/c23-18-8-4-5-9-19(18)25-21(26)15-20(22(25)27)24-12-10-17(11-13-24)14-16-6-2-1-3-7-16/h1-9,17,20H,10-15H2/p+1/t20-/m0/s1
InChIKeyHHVGDXLQIMSRMS-FQEVSTJZSA-O
XLogP2.00
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.44
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-(4-benzylpiperidin-1-ium-1-yl)-1-phenylpyrrolidine-2,5-dione
CID 6920872
(3S)-3-(4-benzylpiperidin-1-ium-1-yl)-1-(3-chlorophenyl)pyrrolidine-2,5-dione
CID 6982477
(3R)-3-(4-benzylpiperidin-1-yl)-1-(2-fluorophenyl)pyrrolidine-2,5-dione
CID 7372056
methyl 4-[(3R)-3-(4-benzylpiperidin-1-ium-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 6982368
(3S)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione
CID 6965105
1-[(3S)-1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-4-phenylpiperidin-1-ium-4-carbonitrile
CID 6988536
(3S)-1-(4-chlorophenyl)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 6965108
3-(4-benzylpiperazine-1,4-diium-1-yl)-1-(2-methoxyphenyl)pyrrolidine-2,5-dione
CID 4753159
5-benzyl-3-(2-fluorophenyl)imidazolidine-2,4-dione
CID 43402824
(3R)-3-(4-methylpiperidin-1-ium-1-yl)-1-phenylpyrrolidine-2,5-dione
CID 6922087
1-[(3S)-1-(2-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide
CID 6952991
1-(2,4-dichlorophenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 4121741

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-benzylpiperidin-1-ium-1-yl)-1-(2-fluorophenyl)pyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-(4-benzylpiperidin-1-ium-1-yl)-1-(2-fluorophenyl)pyrrolidine-2,5-dione (CID 7372057) is (3S)-3-(4-benzylpiperidin-1-ium-1-yl)-1-(2-fluorophenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-(4-benzylpiperidin-1-ium-1-yl)-1-(2-fluorophenyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-(4-benzylpiperidin-1-ium-1-yl)-1-(2-fluorophenyl)pyrrolidine-2,5-dione is O=C1C[C@H]([NH+]2CCC(Cc3ccccc3)CC2)C(=O)N1c1ccccc1F.
What is the InChIKey of (3S)-3-(4-benzylpiperidin-1-ium-1-yl)-1-(2-fluorophenyl)pyrrolidine-2,5-dione?
The InChIKey is HHVGDXLQIMSRMS-FQEVSTJZSA-O. The full InChI is InChI=1S/C22H23FN2O2/c23-18-8-4-5-9-19(18)25-21(26)15-20(22(25)27)24-12-10-17(11-13-24)14-16-6-2-1-3-7-16/h1-9,17,20H,10-15H2/p+1/t20-/m0/s1.
What are the key properties of (3S)-3-(4-benzylpiperidin-1-ium-1-yl)-1-(2-fluorophenyl)pyrrolidine-2,5-dione?
(3S)-3-(4-benzylpiperidin-1-ium-1-yl)-1-(2-fluorophenyl)pyrrolidine-2,5-dione has a molecular weight of 367.44 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-benzylpiperidin-1-ium-1-yl)-1-(2-fluorophenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 7372057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).