3-[2-(2-oxo-4-propylpyrrolidin-1-yl)ethoxy]benzoic acid

C16H21NO4 — CID 104511108

IUPAC3-[2-(2-oxo-4-propylpyrrolidin-1-yl)ethoxy]benzoic acid
SMILESCCCC1CC(=O)N(CCOc2cccc(C(=O)O)c2)C1
InChIInChI=1S/C16H21NO4/c1-2-4-12-9-15(18)17(11-12)7-8-21-14-6-3-5-13(10-14)16(19)20/h3,5-6,10,12H,2,4,7-9,11H2,1H3,(H,19,20)
InChIKeyARFCPISMUOWMLG-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.41
Rot. Bonds7

About 3-[2-(2-oxo-4-propylpyrrolidin-1-yl)ethoxy]benzoic acid

3-[2-(2-oxo-4-propylpyrrolidin-1-yl)ethoxy]benzoic acid (PubChem CID 104511108) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 3-[2-(2-oxo-4-propylpyrrolidin-1-yl)ethoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-(2-oxo-4-propylpyrrolidin-1-yl)ethoxy]benzoic acid
PubChem CID104511108
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name3-[2-(2-oxo-4-propylpyrrolidin-1-yl)ethoxy]benzoic acid
SMILESCCCC1CC(=O)N(CCOc2cccc(C(=O)O)c2)C1
InChIInChI=1S/C16H21NO4/c1-2-4-12-9-15(18)17(11-12)7-8-21-14-6-3-5-13(10-14)16(19)20/h3,5-6,10,12H,2,4,7-9,11H2,1H3,(H,19,20)
InChIKeyARFCPISMUOWMLG-UHFFFAOYSA-N
XLogP2.41
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(4-methyl-2,5-dioxopiperazin-1-yl)ethoxy]benzoic acid
CID 79937643
3-[2-(3,4-dimethylpyrrolidin-1-yl)ethoxy]benzoic acid
CID 79188544
3-[2-(3-ethyl-4-methylpiperazin-1-yl)ethoxy]benzoic acid
CID 63609414
3-[2-(3-methyl-4-oxopiperidin-1-yl)ethoxy]benzoic acid
CID 114501202
3-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzoic acid
CID 102823660
3-[2-(3-aminopiperidin-1-yl)ethoxy]benzoic acid
CID 61403557
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-(azocan-1-yl)ethoxy]benzoic acid
CID 43532593
3-[2-(propylamino)ethoxy]benzoic acid
CID 103235092
3-[2-(4-hydroxy-3-methylpiperidin-1-yl)ethoxy]benzoic acid
CID 114679124
3-[2-[4-(methoxymethyl)piperidin-1-yl]ethoxy]benzoic acid
CID 63971546

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-oxo-4-propylpyrrolidin-1-yl)ethoxy]benzoic acid?
The IUPAC name of 3-[2-(2-oxo-4-propylpyrrolidin-1-yl)ethoxy]benzoic acid (CID 104511108) is 3-[2-(2-oxo-4-propylpyrrolidin-1-yl)ethoxy]benzoic acid.
What is the SMILES notation for 3-[2-(2-oxo-4-propylpyrrolidin-1-yl)ethoxy]benzoic acid?
The canonical SMILES for 3-[2-(2-oxo-4-propylpyrrolidin-1-yl)ethoxy]benzoic acid is CCCC1CC(=O)N(CCOc2cccc(C(=O)O)c2)C1.
What is the InChIKey of 3-[2-(2-oxo-4-propylpyrrolidin-1-yl)ethoxy]benzoic acid?
The InChIKey is ARFCPISMUOWMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-2-4-12-9-15(18)17(11-12)7-8-21-14-6-3-5-13(10-14)16(19)20/h3,5-6,10,12H,2,4,7-9,11H2,1H3,(H,19,20).
What are the key properties of 3-[2-(2-oxo-4-propylpyrrolidin-1-yl)ethoxy]benzoic acid?
3-[2-(2-oxo-4-propylpyrrolidin-1-yl)ethoxy]benzoic acid has a molecular weight of 291.35 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-oxo-4-propylpyrrolidin-1-yl)ethoxy]benzoic acid is sourced from PubChem (CID 104511108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).