4-[3-(4-acetylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]-2-hydroxybenzoic acid

C17H19N3O6 — CID 43860925

IUPAC4-[3-(4-acetylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]-2-hydroxybenzoic acid
SMILESCC(=O)N1CCN(C2CC(=O)N(c3ccc(C(=O)O)c(O)c3)C2=O)CC1
InChIInChI=1S/C17H19N3O6/c1-10(21)18-4-6-19(7-5-18)13-9-15(23)20(16(13)24)11-2-3-12(17(25)26)14(22)8-11/h2-3,8,13,22H,4-7,9H2,1H3,(H,25,26)
InChIKeyNCWSEWGIQDQRFH-UHFFFAOYSA-N
MW361.35 g/mol
LogP-0.11
Rot. Bonds3

About 4-[3-(4-acetylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]-2-hydroxybenzoic acid

4-[3-(4-acetylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]-2-hydroxybenzoic acid (PubChem CID 43860925) has the molecular formula C17H19N3O6 and a molecular weight of 361.35 g/mol. Its IUPAC name is 4-[3-(4-acetylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[3-(4-acetylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]-2-hydroxybenzoic acid
PubChem CID43860925
Molecular FormulaC17H19N3O6
Molecular Weight361.35 g/mol
Exact Mass361.13
IUPAC Name4-[3-(4-acetylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]-2-hydroxybenzoic acid
SMILESCC(=O)N1CCN(C2CC(=O)N(c3ccc(C(=O)O)c(O)c3)C2=O)CC1
InChIInChI=1S/C17H19N3O6/c1-10(21)18-4-6-19(7-5-18)13-9-15(23)20(16(13)24)11-2-3-12(17(25)26)14(22)8-11/h2-3,8,13,22H,4-7,9H2,1H3,(H,25,26)
InChIKeyNCWSEWGIQDQRFH-UHFFFAOYSA-N
XLogP-0.11
TPSA118.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[2,5-dioxo-3-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]-2-hydroxybenzoic acid
CID 43860927
3-(4-acetylpiperazin-1-yl)-1-(4-hydroxy-2-methylphenyl)pyrrolidine-2,5-dione
CID 43826729
2-hydroxy-4-[3-(2-hydroxyanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 43826786
4-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylic acid
CID 21148227
2-hydroxy-4-[3-(2-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 43826781
tert-butyl 4-[(3S)-1-(4-hydroxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate
CID 7456166
4-[(3R)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 125117410
5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxopyrrolidin-1-yl]-2-hydroxybenzoic acid
CID 43861099
ethyl 4-[1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate
CID 3373929
4-[3-(3-fluoroanilino)-2,5-dioxopyrrolidin-1-yl]-2-hydroxybenzoic acid
CID 43826788
ethyl 4-[(3R)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate
CID 7246428
4-[(3R)-3-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 51637766

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-acetylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]-2-hydroxybenzoic acid?
The IUPAC name of 4-[3-(4-acetylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]-2-hydroxybenzoic acid (CID 43860925) is 4-[3-(4-acetylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[3-(4-acetylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[3-(4-acetylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]-2-hydroxybenzoic acid is CC(=O)N1CCN(C2CC(=O)N(c3ccc(C(=O)O)c(O)c3)C2=O)CC1.
What is the InChIKey of 4-[3-(4-acetylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]-2-hydroxybenzoic acid?
The InChIKey is NCWSEWGIQDQRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O6/c1-10(21)18-4-6-19(7-5-18)13-9-15(23)20(16(13)24)11-2-3-12(17(25)26)14(22)8-11/h2-3,8,13,22H,4-7,9H2,1H3,(H,25,26).
What are the key properties of 4-[3-(4-acetylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]-2-hydroxybenzoic acid?
4-[3-(4-acetylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]-2-hydroxybenzoic acid has a molecular weight of 361.35 g/mol, XLogP of -0.11, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-acetylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]-2-hydroxybenzoic acid is sourced from PubChem (CID 43860925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).