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

C21H21BrN3O4+ — CID 6975790

IUPAC(3R)-3-[4-(1,3-benzodioxol-5-yl)piperazin-1-ium-1-yl]-1-(4-bromophenyl)pyrrolidine-2,5-dione
SMILESO=C1C[C@@H]([NH+]2CCN(c3ccc4c(c3)OCO4)CC2)C(=O)N1c1ccc(Br)cc1
InChIInChI=1S/C21H20BrN3O4/c22-14-1-3-15(4-2-14)25-20(26)12-17(21(25)27)24-9-7-23(8-10-24)16-5-6-18-19(11-16)29-13-28-18/h1-6,11,17H,7-10,12-13H2/p+1/t17-/m1/s1
InChIKeyUUPDXTRFTNESQH-QGZVFWFLSA-O
MW459.32 g/mol
LogP1.21
Rot. Bonds3

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

(3R)-3-[4-(1,3-benzodioxol-5-yl)piperazin-1-ium-1-yl]-1-(4-bromophenyl)pyrrolidine-2,5-dione (PubChem CID 6975790) has the molecular formula C21H21BrN3O4+ and a molecular weight of 459.32 g/mol. Its IUPAC name is (3R)-3-[4-(1,3-benzodioxol-5-yl)piperazin-1-ium-1-yl]-1-(4-bromophenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-3-[4-(1,3-benzodioxol-5-yl)piperazin-1-ium-1-yl]-1-(4-bromophenyl)pyrrolidine-2,5-dione
PubChem CID6975790
Molecular FormulaC21H21BrN3O4+
Molecular Weight459.32 g/mol
Exact Mass458.07
IUPAC Name(3R)-3-[4-(1,3-benzodioxol-5-yl)piperazin-1-ium-1-yl]-1-(4-bromophenyl)pyrrolidine-2,5-dione
SMILESO=C1C[C@@H]([NH+]2CCN(c3ccc4c(c3)OCO4)CC2)C(=O)N1c1ccc(Br)cc1
InChIInChI=1S/C21H20BrN3O4/c22-14-1-3-15(4-2-14)25-20(26)12-17(21(25)27)24-9-7-23(8-10-24)16-5-6-18-19(11-16)29-13-28-18/h1-6,11,17H,7-10,12-13H2/p+1/t17-/m1/s1
InChIKeyUUPDXTRFTNESQH-QGZVFWFLSA-O
XLogP1.21
TPSA63.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.32
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-(azepan-1-ium-1-yl)-1-(1,3-benzodioxol-5-yl)pyrrolidine-2,5-dione
CID 7126872
(3R)-3-(azocan-1-ium-1-yl)-1-(4-bromophenyl)pyrrolidine-2,5-dione
CID 6960770
(3S)-1-(4-bromophenyl)-3-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6965057
1-[(3R)-1-(1,3-benzodioxol-5-yl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide
CID 7333031
(3R)-1-(4-bromophenyl)-3-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 7083340
4-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-4-ium-1-carbaldehyde
CID 6965554
(3S)-1-(4-fluorophenyl)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 6960556
(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(4-ethylphenyl)pyrrolidine-2,5-dione
CID 6779495
(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(4-iodophenyl)pyrrolidine-2,5-dione
CID 7107910
3-(4-methylpiperazine-1,4-diium-1-yl)-1-(4-morpholin-4-ylphenyl)pyrrolidine-2,5-dione
CID 5054251
3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione
CID 4753361
(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(3,5-dichlorophenyl)pyrrolidine-2,5-dione
CID 6959849

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-(1,3-benzodioxol-5-yl)piperazin-1-ium-1-yl]-1-(4-bromophenyl)pyrrolidine-2,5-dione?
The IUPAC name of (3R)-3-[4-(1,3-benzodioxol-5-yl)piperazin-1-ium-1-yl]-1-(4-bromophenyl)pyrrolidine-2,5-dione (CID 6975790) is (3R)-3-[4-(1,3-benzodioxol-5-yl)piperazin-1-ium-1-yl]-1-(4-bromophenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-3-[4-(1,3-benzodioxol-5-yl)piperazin-1-ium-1-yl]-1-(4-bromophenyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3R)-3-[4-(1,3-benzodioxol-5-yl)piperazin-1-ium-1-yl]-1-(4-bromophenyl)pyrrolidine-2,5-dione is O=C1C[C@@H]([NH+]2CCN(c3ccc4c(c3)OCO4)CC2)C(=O)N1c1ccc(Br)cc1.
What is the InChIKey of (3R)-3-[4-(1,3-benzodioxol-5-yl)piperazin-1-ium-1-yl]-1-(4-bromophenyl)pyrrolidine-2,5-dione?
The InChIKey is UUPDXTRFTNESQH-QGZVFWFLSA-O. The full InChI is InChI=1S/C21H20BrN3O4/c22-14-1-3-15(4-2-14)25-20(26)12-17(21(25)27)24-9-7-23(8-10-24)16-5-6-18-19(11-16)29-13-28-18/h1-6,11,17H,7-10,12-13H2/p+1/t17-/m1/s1.
What are the key properties of (3R)-3-[4-(1,3-benzodioxol-5-yl)piperazin-1-ium-1-yl]-1-(4-bromophenyl)pyrrolidine-2,5-dione?
(3R)-3-[4-(1,3-benzodioxol-5-yl)piperazin-1-ium-1-yl]-1-(4-bromophenyl)pyrrolidine-2,5-dione has a molecular weight of 459.32 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-(1,3-benzodioxol-5-yl)piperazin-1-ium-1-yl]-1-(4-bromophenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 6975790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).