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

C14H19NO3 — CID 102823660

IUPAC3-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzoic acid
SMILESCN1CCCC1CCOc1cccc(C(=O)O)c1
InChIInChI=1S/C14H19NO3/c1-15-8-3-5-12(15)7-9-18-13-6-2-4-11(10-13)14(16)17/h2,4,6,10,12H,3,5,7-9H2,1H3,(H,16,17)
InChIKeyVOVQMRMHQAYTEM-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.25
Rot. Bonds5

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

3-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzoic acid (PubChem CID 102823660) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 3-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzoic acid
PubChem CID102823660
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name3-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzoic acid
SMILESCN1CCCC1CCOc1cccc(C(=O)O)c1
InChIInChI=1S/C14H19NO3/c1-15-8-3-5-12(15)7-9-18-13-6-2-4-11(10-13)14(16)17/h2,4,6,10,12H,3,5,7-9H2,1H3,(H,16,17)
InChIKeyVOVQMRMHQAYTEM-UHFFFAOYSA-N
XLogP2.25
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]ethanone
CID 79168162
3-[2-(1-methylpiperidin-2-yl)ethoxy]benzenecarboximidamide
CID 107912530
3-[3-(2,3-dimethylpiperidin-1-yl)propoxy]benzoic acid
CID 63067439
1-methyl-2-(2-phenoxyethyl)piperidine
CID 23339547
1-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]ethanone
CID 61100979
2-[2-(3-methoxyphenoxy)ethyl]-1-methylpiperidine
CID 70628177
3-[2-[(1-ethylpyrrolidin-2-yl)methylamino]ethoxy]benzoic acid
CID 103236004
3-[2-(4-methylazepan-1-yl)ethoxy]benzoic acid
CID 63624650
3-[2-(3-ethyl-4-methylpiperazin-1-yl)ethoxy]benzoic acid
CID 63609414
2-[2-(3-ethylphenoxy)ethyl]-1-methylpiperidine
CID 103616830
(1R)-1-[3-[2-(1-methylpiperidin-2-yl)ethoxy]phenyl]ethanol
CID 107912832
3-[2-(3-aminopiperidin-1-yl)ethoxy]benzoic acid
CID 61403557

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzoic acid?
The IUPAC name of 3-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzoic acid (CID 102823660) is 3-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzoic acid.
What is the SMILES notation for 3-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzoic acid?
The canonical SMILES for 3-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzoic acid is CN1CCCC1CCOc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzoic acid?
The InChIKey is VOVQMRMHQAYTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-15-8-3-5-12(15)7-9-18-13-6-2-4-11(10-13)14(16)17/h2,4,6,10,12H,3,5,7-9H2,1H3,(H,16,17).
What are the key properties of 3-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzoic acid?
3-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzoic acid has a molecular weight of 249.31 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzoic acid is sourced from PubChem (CID 102823660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).