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

C13H16FNO3 — CID 77441688

IUPAC3-[2-(3-fluoropyrrolidin-1-yl)ethoxy]benzoic acid
SMILESO=C(O)c1cccc(OCCN2CCC(F)C2)c1
InChIInChI=1S/C13H16FNO3/c14-11-4-5-15(9-11)6-7-18-12-3-1-2-10(8-12)13(16)17/h1-3,8,11H,4-7,9H2,(H,16,17)
InChIKeyMCOCTVZNPVOIMQ-UHFFFAOYSA-N
MW253.27 g/mol
LogP1.81
Rot. Bonds5

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

3-[2-(3-fluoropyrrolidin-1-yl)ethoxy]benzoic acid (PubChem CID 77441688) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is 3-[2-(3-fluoropyrrolidin-1-yl)ethoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-(3-fluoropyrrolidin-1-yl)ethoxy]benzoic acid
PubChem CID77441688
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Name3-[2-(3-fluoropyrrolidin-1-yl)ethoxy]benzoic acid
SMILESO=C(O)c1cccc(OCCN2CCC(F)C2)c1
InChIInChI=1S/C13H16FNO3/c14-11-4-5-15(9-11)6-7-18-12-3-1-2-10(8-12)13(16)17/h1-3,8,11H,4-7,9H2,(H,16,17)
InChIKeyMCOCTVZNPVOIMQ-UHFFFAOYSA-N
XLogP1.81
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(4-hydroxy-3-methylpiperidin-1-yl)ethoxy]benzoic acid
CID 114679124
3-[2-(3-hydroxypiperidin-1-yl)ethoxy]benzoic acid
CID 61434873
3-[2-(3-aminopiperidin-1-yl)ethoxy]benzoic acid
CID 61403557
3-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethoxy]benzoic acid
CID 79929384
3-[2-(3,4-dimethylpyrrolidin-1-yl)ethoxy]benzoic acid
CID 79188544
3-[2-(azocan-1-yl)ethoxy]benzoic acid
CID 43532593
3-[2-[4-(methoxymethyl)piperidin-1-yl]ethoxy]benzoic acid
CID 63971546
3-[2-(4-methylazepan-1-yl)ethoxy]benzoic acid
CID 63624650
3-[2-(3-methyl-4-oxopiperidin-1-yl)ethoxy]benzoic acid
CID 114501202
3-[2-(3-ethyl-4-methylpiperazin-1-yl)ethoxy]benzoic acid
CID 63609414
3-[2-(6-cyclobutyl-1,4-oxazepan-4-yl)ethoxy]benzoic acid
CID 136550798
(3R)-3-fluoro-1-[2-(4-phenoxyphenoxy)ethyl]pyrrolidine
CID 178065004

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-fluoropyrrolidin-1-yl)ethoxy]benzoic acid?
The IUPAC name of 3-[2-(3-fluoropyrrolidin-1-yl)ethoxy]benzoic acid (CID 77441688) is 3-[2-(3-fluoropyrrolidin-1-yl)ethoxy]benzoic acid.
What is the SMILES notation for 3-[2-(3-fluoropyrrolidin-1-yl)ethoxy]benzoic acid?
The canonical SMILES for 3-[2-(3-fluoropyrrolidin-1-yl)ethoxy]benzoic acid is O=C(O)c1cccc(OCCN2CCC(F)C2)c1.
What is the InChIKey of 3-[2-(3-fluoropyrrolidin-1-yl)ethoxy]benzoic acid?
The InChIKey is MCOCTVZNPVOIMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c14-11-4-5-15(9-11)6-7-18-12-3-1-2-10(8-12)13(16)17/h1-3,8,11H,4-7,9H2,(H,16,17).
What are the key properties of 3-[2-(3-fluoropyrrolidin-1-yl)ethoxy]benzoic acid?
3-[2-(3-fluoropyrrolidin-1-yl)ethoxy]benzoic acid has a molecular weight of 253.27 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-fluoropyrrolidin-1-yl)ethoxy]benzoic acid is sourced from PubChem (CID 77441688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).