(3R)-1-(4-acetylphenyl)-3-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione

C22H23ClN3O3+ — CID 7193479

IUPAC(3R)-1-(4-acetylphenyl)-3-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
SMILESCC(=O)c1ccc(N2C(=O)C[C@@H]([NH+]3CCN(c4ccccc4Cl)CC3)C2=O)cc1
InChIInChI=1S/C22H22ClN3O3/c1-15(27)16-6-8-17(9-7-16)26-21(28)14-20(22(26)29)25-12-10-24(11-13-25)19-5-3-2-4-18(19)23/h2-9,20H,10-14H2,1H3/p+1/t20-/m1/s1
InChIKeyJAKADISEQLFGPI-HXUWFJFHSA-O
MW412.90 g/mol
LogP1.58
Rot. Bonds4

About (3R)-1-(4-acetylphenyl)-3-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione

(3R)-1-(4-acetylphenyl)-3-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione (PubChem CID 7193479) has the molecular formula C22H23ClN3O3+ and a molecular weight of 412.90 g/mol. Its IUPAC name is (3R)-1-(4-acetylphenyl)-3-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-1-(4-acetylphenyl)-3-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
PubChem CID7193479
Molecular FormulaC22H23ClN3O3+
Molecular Weight412.90 g/mol
Exact Mass412.14
IUPAC Name(3R)-1-(4-acetylphenyl)-3-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
SMILESCC(=O)c1ccc(N2C(=O)C[C@@H]([NH+]3CCN(c4ccccc4Cl)CC3)C2=O)cc1
InChIInChI=1S/C22H22ClN3O3/c1-15(27)16-6-8-17(9-7-16)26-21(28)14-20(22(26)29)25-12-10-24(11-13-25)19-5-3-2-4-18(19)23/h2-9,20H,10-14H2,1H3/p+1/t20-/m1/s1
InChIKeyJAKADISEQLFGPI-HXUWFJFHSA-O
XLogP1.58
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.90
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-(4-acetylphenyl)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 7481953
(3S)-1-(4-chlorophenyl)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 6965108
(3R)-3-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-1-(2-methoxyphenyl)pyrrolidine-2,5-dione
CID 7840357
(3S)-1-(4-acetylphenyl)-3-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 2484111
1-(3,4-dichlorophenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 4753360
(3S)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione
CID 6965105
(3R)-1-(4-chlorophenyl)-3-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 7465030
ethyl 4-[3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 4065365
3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione
CID 4753361
1-[(3S)-1-(2-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide
CID 6952991
(3S)-1-(4-fluorophenyl)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 6960556
4-[(3S)-2,5-dioxo-3-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)pyrrolidin-1-yl]benzoate
CID 6959795

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(4-acetylphenyl)-3-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione?
The IUPAC name of (3R)-1-(4-acetylphenyl)-3-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione (CID 7193479) is (3R)-1-(4-acetylphenyl)-3-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-1-(4-acetylphenyl)-3-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione?
The canonical SMILES for (3R)-1-(4-acetylphenyl)-3-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione is CC(=O)c1ccc(N2C(=O)C[C@@H]([NH+]3CCN(c4ccccc4Cl)CC3)C2=O)cc1.
What is the InChIKey of (3R)-1-(4-acetylphenyl)-3-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione?
The InChIKey is JAKADISEQLFGPI-HXUWFJFHSA-O. The full InChI is InChI=1S/C22H22ClN3O3/c1-15(27)16-6-8-17(9-7-16)26-21(28)14-20(22(26)29)25-12-10-24(11-13-25)19-5-3-2-4-18(19)23/h2-9,20H,10-14H2,1H3/p+1/t20-/m1/s1.
What are the key properties of (3R)-1-(4-acetylphenyl)-3-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione?
(3R)-1-(4-acetylphenyl)-3-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione has a molecular weight of 412.90 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(4-acetylphenyl)-3-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 7193479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).