3-[2,5-dioxo-3-[3-(2-oxopyrrolidin-1-yl)anilino]pyrrolidin-1-yl]benzoic acid

C21H19N3O5 — CID 47023260

IUPAC3-[2,5-dioxo-3-[3-(2-oxopyrrolidin-1-yl)anilino]pyrrolidin-1-yl]benzoic acid
SMILESO=C(O)c1cccc(N2C(=O)CC(Nc3cccc(N4CCCC4=O)c3)C2=O)c1
InChIInChI=1S/C21H19N3O5/c25-18-8-3-9-23(18)15-6-2-5-14(11-15)22-17-12-19(26)24(20(17)27)16-7-1-4-13(10-16)21(28)29/h1-2,4-7,10-11,17,22H,3,8-9,12H2,(H,28,29)
InChIKeyXUJLCMFCODSNJP-UHFFFAOYSA-N
MW393.40 g/mol
LogP2.26
Rot. Bonds5

About 3-[2,5-dioxo-3-[3-(2-oxopyrrolidin-1-yl)anilino]pyrrolidin-1-yl]benzoic acid

3-[2,5-dioxo-3-[3-(2-oxopyrrolidin-1-yl)anilino]pyrrolidin-1-yl]benzoic acid (PubChem CID 47023260) has the molecular formula C21H19N3O5 and a molecular weight of 393.40 g/mol. Its IUPAC name is 3-[2,5-dioxo-3-[3-(2-oxopyrrolidin-1-yl)anilino]pyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[2,5-dioxo-3-[3-(2-oxopyrrolidin-1-yl)anilino]pyrrolidin-1-yl]benzoic acid
PubChem CID47023260
Molecular FormulaC21H19N3O5
Molecular Weight393.40 g/mol
Exact Mass393.13
IUPAC Name3-[2,5-dioxo-3-[3-(2-oxopyrrolidin-1-yl)anilino]pyrrolidin-1-yl]benzoic acid
SMILESO=C(O)c1cccc(N2C(=O)CC(Nc3cccc(N4CCCC4=O)c3)C2=O)c1
InChIInChI=1S/C21H19N3O5/c25-18-8-3-9-23(18)15-6-2-5-14(11-15)22-17-12-19(26)24(20(17)27)16-7-1-4-13(10-16)21(28)29/h1-2,4-7,10-11,17,22H,3,8-9,12H2,(H,28,29)
InChIKeyXUJLCMFCODSNJP-UHFFFAOYSA-N
XLogP2.26
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(4-bromoanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 43844269
3-(2-oxopiperidin-1-yl)benzoic acid
CID 24689039
3-[3-(2-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 43827259
1-[3-(cyclopropylamino)phenyl]pyrrolidin-2-one
CID 103438856
3-[3-(2-nitroanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 43860735
3-[3-(4-hydroxy-2-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 43827270
3-[3-(2-hydroxy-5-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 43827269
4-[[(3R)-1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]benzoic acid
CID 8891417
4-[3-(3-methoxyanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 43827237
3-[(3S)-3-(2,4-dimethoxyanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 93235150
3-(3-fluoroanilino)-1-phenylpyrrolidine-2,5-dione
CID 43410376
3-[2-oxo-2-[3-(2-oxopiperidin-1-yl)anilino]ethyl]benzoic acid
CID 120549405

Frequently Asked Questions

What is the IUPAC name of 3-[2,5-dioxo-3-[3-(2-oxopyrrolidin-1-yl)anilino]pyrrolidin-1-yl]benzoic acid?
The IUPAC name of 3-[2,5-dioxo-3-[3-(2-oxopyrrolidin-1-yl)anilino]pyrrolidin-1-yl]benzoic acid (CID 47023260) is 3-[2,5-dioxo-3-[3-(2-oxopyrrolidin-1-yl)anilino]pyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 3-[2,5-dioxo-3-[3-(2-oxopyrrolidin-1-yl)anilino]pyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 3-[2,5-dioxo-3-[3-(2-oxopyrrolidin-1-yl)anilino]pyrrolidin-1-yl]benzoic acid is O=C(O)c1cccc(N2C(=O)CC(Nc3cccc(N4CCCC4=O)c3)C2=O)c1.
What is the InChIKey of 3-[2,5-dioxo-3-[3-(2-oxopyrrolidin-1-yl)anilino]pyrrolidin-1-yl]benzoic acid?
The InChIKey is XUJLCMFCODSNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O5/c25-18-8-3-9-23(18)15-6-2-5-14(11-15)22-17-12-19(26)24(20(17)27)16-7-1-4-13(10-16)21(28)29/h1-2,4-7,10-11,17,22H,3,8-9,12H2,(H,28,29).
What are the key properties of 3-[2,5-dioxo-3-[3-(2-oxopyrrolidin-1-yl)anilino]pyrrolidin-1-yl]benzoic acid?
3-[2,5-dioxo-3-[3-(2-oxopyrrolidin-1-yl)anilino]pyrrolidin-1-yl]benzoic acid has a molecular weight of 393.40 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,5-dioxo-3-[3-(2-oxopyrrolidin-1-yl)anilino]pyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 47023260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).