(3R)-3-(4-benzylpiperidin-1-ium-1-yl)-1-phenylpyrrolidine-2,5-dione

C22H25N2O2+ — CID 6920872

IUPAC(3R)-3-(4-benzylpiperidin-1-ium-1-yl)-1-phenylpyrrolidine-2,5-dione
SMILESO=C1C[C@@H]([NH+]2CCC(Cc3ccccc3)CC2)C(=O)N1c1ccccc1
InChIInChI=1S/C22H24N2O2/c25-21-16-20(22(26)24(21)19-9-5-2-6-10-19)23-13-11-18(12-14-23)15-17-7-3-1-4-8-17/h1-10,18,20H,11-16H2/p+1/t20-/m1/s1
InChIKeyRZSQNNYIVHFDLB-HXUWFJFHSA-O
MW349.45 g/mol
LogP1.86
Rot. Bonds4

About (3R)-3-(4-benzylpiperidin-1-ium-1-yl)-1-phenylpyrrolidine-2,5-dione

(3R)-3-(4-benzylpiperidin-1-ium-1-yl)-1-phenylpyrrolidine-2,5-dione (PubChem CID 6920872) has the molecular formula C22H25N2O2+ and a molecular weight of 349.45 g/mol. Its IUPAC name is (3R)-3-(4-benzylpiperidin-1-ium-1-yl)-1-phenylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-3-(4-benzylpiperidin-1-ium-1-yl)-1-phenylpyrrolidine-2,5-dione
PubChem CID6920872
Molecular FormulaC22H25N2O2+
Molecular Weight349.45 g/mol
Exact Mass349.19
IUPAC Name(3R)-3-(4-benzylpiperidin-1-ium-1-yl)-1-phenylpyrrolidine-2,5-dione
SMILESO=C1C[C@@H]([NH+]2CCC(Cc3ccccc3)CC2)C(=O)N1c1ccccc1
InChIInChI=1S/C22H24N2O2/c25-21-16-20(22(26)24(21)19-9-5-2-6-10-19)23-13-11-18(12-14-23)15-17-7-3-1-4-8-17/h1-10,18,20H,11-16H2/p+1/t20-/m1/s1
InChIKeyRZSQNNYIVHFDLB-HXUWFJFHSA-O
XLogP1.86
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 51.86
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

(3S)-3-(4-benzylpiperidin-1-ium-1-yl)-1-(3-chlorophenyl)pyrrolidine-2,5-dione
CID 6982477
(3S)-3-(4-benzylpiperidin-1-ium-1-yl)-1-(2-fluorophenyl)pyrrolidine-2,5-dione
CID 7372057
methyl 4-[(3R)-3-(4-benzylpiperidin-1-ium-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 6982368
(3R)-3-(4-methylpiperidin-1-ium-1-yl)-1-phenylpyrrolidine-2,5-dione
CID 6922087
(3R)-3-(4-ethylpiperazine-1,4-diium-1-yl)-1-phenylpyrrolidine-2,5-dione
CID 6922165
3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione
CID 4753361
(3S)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione
CID 6965105
(3S)-3-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione
CID 6973950
(3S)-1-(4-chlorophenyl)-3-[4-[2-(3-fluorophenyl)ethyl]piperidin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 7353574
(3S)-1-(4-fluorophenyl)-3-(4-hydroxypiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6937602
(3S)-1-(4-chlorophenyl)-3-[4-(2-phenylacetyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 7358087
(3R)-3-[4-(1-adamantyl)piperazine-1,4-diium-1-yl]-1-phenylpyrrolidine-2,5-dione
CID 7288951

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-benzylpiperidin-1-ium-1-yl)-1-phenylpyrrolidine-2,5-dione?
The IUPAC name of (3R)-3-(4-benzylpiperidin-1-ium-1-yl)-1-phenylpyrrolidine-2,5-dione (CID 6920872) is (3R)-3-(4-benzylpiperidin-1-ium-1-yl)-1-phenylpyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-3-(4-benzylpiperidin-1-ium-1-yl)-1-phenylpyrrolidine-2,5-dione?
The canonical SMILES for (3R)-3-(4-benzylpiperidin-1-ium-1-yl)-1-phenylpyrrolidine-2,5-dione is O=C1C[C@@H]([NH+]2CCC(Cc3ccccc3)CC2)C(=O)N1c1ccccc1.
What is the InChIKey of (3R)-3-(4-benzylpiperidin-1-ium-1-yl)-1-phenylpyrrolidine-2,5-dione?
The InChIKey is RZSQNNYIVHFDLB-HXUWFJFHSA-O. The full InChI is InChI=1S/C22H24N2O2/c25-21-16-20(22(26)24(21)19-9-5-2-6-10-19)23-13-11-18(12-14-23)15-17-7-3-1-4-8-17/h1-10,18,20H,11-16H2/p+1/t20-/m1/s1.
What are the key properties of (3R)-3-(4-benzylpiperidin-1-ium-1-yl)-1-phenylpyrrolidine-2,5-dione?
(3R)-3-(4-benzylpiperidin-1-ium-1-yl)-1-phenylpyrrolidine-2,5-dione has a molecular weight of 349.45 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-benzylpiperidin-1-ium-1-yl)-1-phenylpyrrolidine-2,5-dione is sourced from PubChem (CID 6920872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).