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

C22H24ClN2O2+ — CID 6982477

IUPAC(3S)-3-(4-benzylpiperidin-1-ium-1-yl)-1-(3-chlorophenyl)pyrrolidine-2,5-dione
SMILESO=C1C[C@H]([NH+]2CCC(Cc3ccccc3)CC2)C(=O)N1c1cccc(Cl)c1
InChIInChI=1S/C22H23ClN2O2/c23-18-7-4-8-19(14-18)25-21(26)15-20(22(25)27)24-11-9-17(10-12-24)13-16-5-2-1-3-6-16/h1-8,14,17,20H,9-13,15H2/p+1/t20-/m0/s1
InChIKeyMFLGPEHUHUIOBB-FQEVSTJZSA-O
MW383.90 g/mol
LogP2.51
Rot. Bonds4

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

(3S)-3-(4-benzylpiperidin-1-ium-1-yl)-1-(3-chlorophenyl)pyrrolidine-2,5-dione (PubChem CID 6982477) has the molecular formula C22H24ClN2O2+ and a molecular weight of 383.90 g/mol. Its IUPAC name is (3S)-3-(4-benzylpiperidin-1-ium-1-yl)-1-(3-chlorophenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-(4-benzylpiperidin-1-ium-1-yl)-1-(3-chlorophenyl)pyrrolidine-2,5-dione
PubChem CID6982477
Molecular FormulaC22H24ClN2O2+
Molecular Weight383.90 g/mol
Exact Mass383.15
IUPAC Name(3S)-3-(4-benzylpiperidin-1-ium-1-yl)-1-(3-chlorophenyl)pyrrolidine-2,5-dione
SMILESO=C1C[C@H]([NH+]2CCC(Cc3ccccc3)CC2)C(=O)N1c1cccc(Cl)c1
InChIInChI=1S/C22H23ClN2O2/c23-18-7-4-8-19(14-18)25-21(26)15-20(22(25)27)24-11-9-17(10-12-24)13-16-5-2-1-3-6-16/h1-8,14,17,20H,9-13,15H2/p+1/t20-/m0/s1
InChIKeyMFLGPEHUHUIOBB-FQEVSTJZSA-O
XLogP2.51
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.90
LogP ≤ 52.51
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-(2-fluorophenyl)pyrrolidine-2,5-dione
CID 7372057
1-(3-chlorophenyl)-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione
CID 4743399
1-[(3S)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxylate
CID 2059464
(3S)-1-(3-chlorophenyl)-3-morpholin-4-ium-4-ylpyrrolidine-2,5-dione
CID 6944442
methyl 4-[(3R)-3-(4-benzylpiperidin-1-ium-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 6982368
(3S)-3-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-(3-chlorophenyl)pyrrolidine-2,5-dione
CID 6991523
2-[4-[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-4-ium-1-yl]phenolate
CID 3406381
(3S)-1-(4-chlorophenyl)-3-[4-[2-(3-fluorophenyl)ethyl]piperidin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 7353574
(3R)-3-(4-methylpiperidin-1-ium-1-yl)-1-phenylpyrrolidine-2,5-dione
CID 6922087
3-[(3-chlorophenyl)methyl]-1-phenylpyrrolidine-2,5-dione
CID 110457872
(3S)-1-(3-chlorophenyl)-3-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 6978513

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-benzylpiperidin-1-ium-1-yl)-1-(3-chlorophenyl)pyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-(4-benzylpiperidin-1-ium-1-yl)-1-(3-chlorophenyl)pyrrolidine-2,5-dione (CID 6982477) is (3S)-3-(4-benzylpiperidin-1-ium-1-yl)-1-(3-chlorophenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-(4-benzylpiperidin-1-ium-1-yl)-1-(3-chlorophenyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-(4-benzylpiperidin-1-ium-1-yl)-1-(3-chlorophenyl)pyrrolidine-2,5-dione is O=C1C[C@H]([NH+]2CCC(Cc3ccccc3)CC2)C(=O)N1c1cccc(Cl)c1.
What is the InChIKey of (3S)-3-(4-benzylpiperidin-1-ium-1-yl)-1-(3-chlorophenyl)pyrrolidine-2,5-dione?
The InChIKey is MFLGPEHUHUIOBB-FQEVSTJZSA-O. The full InChI is InChI=1S/C22H23ClN2O2/c23-18-7-4-8-19(14-18)25-21(26)15-20(22(25)27)24-11-9-17(10-12-24)13-16-5-2-1-3-6-16/h1-8,14,17,20H,9-13,15H2/p+1/t20-/m0/s1.
What are the key properties of (3S)-3-(4-benzylpiperidin-1-ium-1-yl)-1-(3-chlorophenyl)pyrrolidine-2,5-dione?
(3S)-3-(4-benzylpiperidin-1-ium-1-yl)-1-(3-chlorophenyl)pyrrolidine-2,5-dione has a molecular weight of 383.90 g/mol, XLogP of 2.51, 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-(3-chlorophenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 6982477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).