3-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzoic acid

C13H15NO4 — CID 6498770

IUPAC3-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzoic acid
SMILESO=C(O)c1cccc(OCCN2CCCC2=O)c1
InChIInChI=1S/C13H15NO4/c15-12-5-2-6-14(12)7-8-18-11-4-1-3-10(9-11)13(16)17/h1,3-4,9H,2,5-8H2,(H,16,17)
InChIKeyQJGDJJVDJAYVKG-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.39
Rot. Bonds5

About 3-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzoic acid

3-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzoic acid (PubChem CID 6498770) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 3-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzoic acid
PubChem CID6498770
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name3-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzoic acid
SMILESO=C(O)c1cccc(OCCN2CCCC2=O)c1
InChIInChI=1S/C13H15NO4/c15-12-5-2-6-14(12)7-8-18-11-4-1-3-10(9-11)13(16)17/h1,3-4,9H,2,5-8H2,(H,16,17)
InChIKeyQJGDJJVDJAYVKG-UHFFFAOYSA-N
XLogP1.39
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(2-Oxopyrrolidin-1-yl)ethoxy]benzoic acid
CID 6497235
7-{(R)-2-[(E)-3-Hydroxy-3-(3-phenoxy-phenyl)-propenyl]-5-oxo-pyrrolidin-1-yl}-heptanoic acid
CID 44290494
2-[2-(2-Oxo-pyrrolidin-1-yl)-ethoxy]-benzoic acid
CID 6485816
2-(Diethylamino)ethyl 3-methoxybenzoate hydrochloride
CID 2912849
[(3E)-2-hydroxy-3-[[3-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]cyclohexen-1-yl]-phenylmethanone
CID 127048697
(2-Oxo-2-pyrrolidin-1-ylethyl) 3,5-dimethoxybenzoate
CID 2356199
(2-Oxo-2-pyrrolidin-1-ylethyl) 4-ethoxybenzoate
CID 2356240
4-[2-(2-Oxopyrrolidin-1-yl)ethoxy]benzaldehyde
CID 6502012
2-[2-(2-Oxo-pyrrolidin-1-yl)-ethoxy]-benzaldehyde
CID 8022541
1-(Pyrrolidin-1-YL)propan-2-YL 3-methoxybenzoate hydrochloride
CID 6603399
3-(2-Aminoethoxy)benzoic acid hydrochloride
CID 17139404
(2S,4S)-4-(3-carboxyphenoxy)pyrrolidine-2-carboxylic acid;hydrochloride
CID 117798978

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzoic acid?
The IUPAC name of 3-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzoic acid (CID 6498770) is 3-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzoic acid.
What is the SMILES notation for 3-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzoic acid?
The canonical SMILES for 3-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzoic acid is O=C(O)c1cccc(OCCN2CCCC2=O)c1.
What is the InChIKey of 3-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzoic acid?
The InChIKey is QJGDJJVDJAYVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c15-12-5-2-6-14(12)7-8-18-11-4-1-3-10(9-11)13(16)17/h1,3-4,9H,2,5-8H2,(H,16,17).
What are the key properties of 3-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzoic acid?
3-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzoic acid has a molecular weight of 249.27 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzoic acid is sourced from PubChem (CID 6498770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).