4-[(3R)-3-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoic acid

C17H21N3O4 — CID 51637766

IUPAC4-[(3R)-3-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoic acid
SMILESCCN1CCN([C@@H]2CC(=O)N(c3ccc(C(=O)O)cc3)C2=O)CC1
InChIInChI=1S/C17H21N3O4/c1-2-18-7-9-19(10-8-18)14-11-15(21)20(16(14)22)13-5-3-12(4-6-13)17(23)24/h3-6,14H,2,7-11H2,1H3,(H,23,24)/t14-/m1/s1
InChIKeyUMZHRPGTKMSFFQ-CQSZACIVSA-N
MW331.37 g/mol
LogP0.65
Rot. Bonds4

About 4-[(3R)-3-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoic acid

4-[(3R)-3-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoic acid (PubChem CID 51637766) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is 4-[(3R)-3-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[(3R)-3-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoic acid
PubChem CID51637766
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name4-[(3R)-3-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoic acid
SMILESCCN1CCN([C@@H]2CC(=O)N(c3ccc(C(=O)O)cc3)C2=O)CC1
InChIInChI=1S/C17H21N3O4/c1-2-18-7-9-19(10-8-18)14-11-15(21)20(16(14)22)13-5-3-12(4-6-13)17(23)24/h3-6,14H,2,7-11H2,1H3,(H,23,24)/t14-/m1/s1
InChIKeyUMZHRPGTKMSFFQ-CQSZACIVSA-N
XLogP0.65
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromophenyl)-3-(4-ethylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 3116096
(3R)-3-(4-ethylpiperazin-1-yl)-1-(4-iodophenyl)pyrrolidine-2,5-dione
CID 1091128
phenacyl 4-[3-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 22782364
(3R)-1-[4-(dimethylamino)phenyl]-3-(4-ethylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 2242268
(3S)-1-(4-ethoxyphenyl)-3-(4-ethylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 702410
4-[(3S)-3-morpholin-4-yl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 710147
[2-(4-chlorophenyl)-2-oxoethyl] 4-[3-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23098318
1-(3,4-difluorophenyl)-3-(4-ethylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 17228704
(3S)-1-(4-butoxyphenyl)-3-(4-ethylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 2273431
4-[(3R)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 125117410
1-[(3R)-1-(4-carboxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid
CID 871176
1-(4-ethylphenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 43844144

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The IUPAC name of 4-[(3R)-3-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoic acid (CID 51637766) is 4-[(3R)-3-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 4-[(3R)-3-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 4-[(3R)-3-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoic acid is CCN1CCN([C@@H]2CC(=O)N(c3ccc(C(=O)O)cc3)C2=O)CC1.
What is the InChIKey of 4-[(3R)-3-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The InChIKey is UMZHRPGTKMSFFQ-CQSZACIVSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-2-18-7-9-19(10-8-18)14-11-15(21)20(16(14)22)13-5-3-12(4-6-13)17(23)24/h3-6,14H,2,7-11H2,1H3,(H,23,24)/t14-/m1/s1.
What are the key properties of 4-[(3R)-3-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoic acid?
4-[(3R)-3-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoic acid has a molecular weight of 331.37 g/mol, XLogP of 0.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 51637766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).