3-[2-(3,5-dioxopiperazin-1-yl)ethoxy]benzoic acid

C13H14N2O5 — CID 66085716

IUPAC3-[2-(3,5-dioxopiperazin-1-yl)ethoxy]benzoic acid
SMILESO=C1CN(CCOc2cccc(C(=O)O)c2)CC(=O)N1
InChIInChI=1S/C13H14N2O5/c16-11-7-15(8-12(17)14-11)4-5-20-10-3-1-2-9(6-10)13(18)19/h1-3,6H,4-5,7-8H2,(H,18,19)(H,14,16,17)
InChIKeyWBHUJJUYLIYWTG-UHFFFAOYSA-N
MW278.26 g/mol
LogP-0.28
Rot. Bonds5

About 3-[2-(3,5-dioxopiperazin-1-yl)ethoxy]benzoic acid

3-[2-(3,5-dioxopiperazin-1-yl)ethoxy]benzoic acid (PubChem CID 66085716) has the molecular formula C13H14N2O5 and a molecular weight of 278.26 g/mol. Its IUPAC name is 3-[2-(3,5-dioxopiperazin-1-yl)ethoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-(3,5-dioxopiperazin-1-yl)ethoxy]benzoic acid
PubChem CID66085716
Molecular FormulaC13H14N2O5
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Name3-[2-(3,5-dioxopiperazin-1-yl)ethoxy]benzoic acid
SMILESO=C1CN(CCOc2cccc(C(=O)O)c2)CC(=O)N1
InChIInChI=1S/C13H14N2O5/c16-11-7-15(8-12(17)14-11)4-5-20-10-3-1-2-9(6-10)13(18)19/h1-3,6H,4-5,7-8H2,(H,18,19)(H,14,16,17)
InChIKeyWBHUJJUYLIYWTG-UHFFFAOYSA-N
XLogP-0.28
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 5-0.28
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-[2-(3,5-dioxopiperazin-1-yl)ethoxy]benzenecarbothioamide
CID 66084099
3-[2-(azocan-1-yl)ethoxy]benzoic acid
CID 43532593
3-[3-(3,5-dioxopiperazin-1-yl)propoxy]benzenecarbothioamide
CID 66085276
3-[2-(3,4-dimethylpyrrolidin-1-yl)ethoxy]benzoic acid
CID 79188544
3-[2-(4-ethyl-4-hydroxypiperidin-1-yl)ethoxy]benzoic acid
CID 136550595
3-[2-(3-fluoropyrrolidin-1-yl)ethoxy]benzoic acid
CID 77441688
3-[2-(4-methyl-2,5-dioxopiperazin-1-yl)ethoxy]benzoic acid
CID 79937643
3-[2-(3-methyl-4-oxopiperidin-1-yl)ethoxy]benzoic acid
CID 114501202
3-[2-(2,2-dimethylmorpholin-4-yl)ethoxy]benzoic acid
CID 43593001
3-[2-(3-hydroxypiperidin-1-yl)ethoxy]benzoic acid
CID 61434873
3-[2-(3-aminopiperidin-1-yl)ethoxy]benzoic acid
CID 61403557
3-[2-[4-(methoxymethyl)piperidin-1-yl]ethoxy]benzoic acid
CID 63971546

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,5-dioxopiperazin-1-yl)ethoxy]benzoic acid?
The IUPAC name of 3-[2-(3,5-dioxopiperazin-1-yl)ethoxy]benzoic acid (CID 66085716) is 3-[2-(3,5-dioxopiperazin-1-yl)ethoxy]benzoic acid.
What is the SMILES notation for 3-[2-(3,5-dioxopiperazin-1-yl)ethoxy]benzoic acid?
The canonical SMILES for 3-[2-(3,5-dioxopiperazin-1-yl)ethoxy]benzoic acid is O=C1CN(CCOc2cccc(C(=O)O)c2)CC(=O)N1.
What is the InChIKey of 3-[2-(3,5-dioxopiperazin-1-yl)ethoxy]benzoic acid?
The InChIKey is WBHUJJUYLIYWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5/c16-11-7-15(8-12(17)14-11)4-5-20-10-3-1-2-9(6-10)13(18)19/h1-3,6H,4-5,7-8H2,(H,18,19)(H,14,16,17).
What are the key properties of 3-[2-(3,5-dioxopiperazin-1-yl)ethoxy]benzoic acid?
3-[2-(3,5-dioxopiperazin-1-yl)ethoxy]benzoic acid has a molecular weight of 278.26 g/mol, XLogP of -0.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,5-dioxopiperazin-1-yl)ethoxy]benzoic acid is sourced from PubChem (CID 66085716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).