2-[2-(2-ethylpyrrolidin-1-yl)ethoxy]benzoic acid

C15H21NO3 — CID 60973416

IUPAC2-[2-(2-ethylpyrrolidin-1-yl)ethoxy]benzoic acid
SMILESCCC1CCCN1CCOc1ccccc1C(=O)O
InChIInChI=1S/C15H21NO3/c1-2-12-6-5-9-16(12)10-11-19-14-8-4-3-7-13(14)15(17)18/h3-4,7-8,12H,2,5-6,9-11H2,1H3,(H,17,18)
InChIKeyBRQIVKJCFLACAV-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.64
Rot. Bonds6

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

2-[2-(2-ethylpyrrolidin-1-yl)ethoxy]benzoic acid (PubChem CID 60973416) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 2-[2-(2-ethylpyrrolidin-1-yl)ethoxy]benzoic acid.

Molecular Properties

Compound Name2-[2-(2-ethylpyrrolidin-1-yl)ethoxy]benzoic acid
PubChem CID60973416
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name2-[2-(2-ethylpyrrolidin-1-yl)ethoxy]benzoic acid
SMILESCCC1CCCN1CCOc1ccccc1C(=O)O
InChIInChI=1S/C15H21NO3/c1-2-12-6-5-9-16(12)10-11-19-14-8-4-3-7-13(14)15(17)18/h3-4,7-8,12H,2,5-6,9-11H2,1H3,(H,17,18)
InChIKeyBRQIVKJCFLACAV-UHFFFAOYSA-N
XLogP2.64
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(2-ethylpyrrolidin-1-yl)ethoxy]aniline
CID 60973851
2-[2-(2-methylpiperidin-1-yl)ethoxy]benzoic acid
CID 23009931
2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]benzoic acid
CID 170367933
1-[2-[2-[2-(2-hydroxyethyl)piperidin-1-yl]ethoxy]phenyl]ethanone
CID 60690046
2-[3-(2-ethylpyrrolidin-1-yl)propoxy]aniline
CID 54882910
2-[2-(4-methylazepan-1-yl)ethoxy]benzoic acid
CID 63622429
2-[3-(2,6-dimethylpiperidin-1-yl)propoxy]benzoic acid
CID 22682087
2-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]benzoic acid
CID 40801831
2-[2-(4-ethyl-3-methylpiperazin-1-yl)ethoxy]benzoic acid
CID 63608700
2-[4-[2-(2-ethylpiperidin-1-yl)ethoxy]phenyl]acetic acid
CID 63068600
1-[2-[2-[[(2S)-2-ethylpyrrolidin-1-yl]methyl]phenoxy]ethyl]piperidine
CID 124750935
[4-[2-(2-ethylpiperidin-1-yl)ethoxy]phenyl] N-phenylcarbamate
CID 142996981

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-ethylpyrrolidin-1-yl)ethoxy]benzoic acid?
The IUPAC name of 2-[2-(2-ethylpyrrolidin-1-yl)ethoxy]benzoic acid (CID 60973416) is 2-[2-(2-ethylpyrrolidin-1-yl)ethoxy]benzoic acid.
What is the SMILES notation for 2-[2-(2-ethylpyrrolidin-1-yl)ethoxy]benzoic acid?
The canonical SMILES for 2-[2-(2-ethylpyrrolidin-1-yl)ethoxy]benzoic acid is CCC1CCCN1CCOc1ccccc1C(=O)O.
What is the InChIKey of 2-[2-(2-ethylpyrrolidin-1-yl)ethoxy]benzoic acid?
The InChIKey is BRQIVKJCFLACAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-2-12-6-5-9-16(12)10-11-19-14-8-4-3-7-13(14)15(17)18/h3-4,7-8,12H,2,5-6,9-11H2,1H3,(H,17,18).
What are the key properties of 2-[2-(2-ethylpyrrolidin-1-yl)ethoxy]benzoic acid?
2-[2-(2-ethylpyrrolidin-1-yl)ethoxy]benzoic acid has a molecular weight of 263.34 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-ethylpyrrolidin-1-yl)ethoxy]benzoic acid is sourced from PubChem (CID 60973416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).