4-fluoro-3-[(3-hydroxypyrrolidin-1-yl)methyl]benzoic acid

C12H14FNO3 — CID 107452258

IUPAC4-fluoro-3-[(3-hydroxypyrrolidin-1-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(F)c(CN2CCC(O)C2)c1
InChIInChI=1S/C12H14FNO3/c13-11-2-1-8(12(16)17)5-9(11)6-14-4-3-10(15)7-14/h1-2,5,10,15H,3-4,6-7H2,(H,16,17)
InChIKeyJGMXRQPODYTOIU-UHFFFAOYSA-N
MW239.25 g/mol
LogP1.09
Rot. Bonds3

About 4-fluoro-3-[(3-hydroxypyrrolidin-1-yl)methyl]benzoic acid

4-fluoro-3-[(3-hydroxypyrrolidin-1-yl)methyl]benzoic acid (PubChem CID 107452258) has the molecular formula C12H14FNO3 and a molecular weight of 239.25 g/mol. Its IUPAC name is 4-fluoro-3-[(3-hydroxypyrrolidin-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[(3-hydroxypyrrolidin-1-yl)methyl]benzoic acid
PubChem CID107452258
Molecular FormulaC12H14FNO3
Molecular Weight239.25 g/mol
Exact Mass239.10
IUPAC Name4-fluoro-3-[(3-hydroxypyrrolidin-1-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(F)c(CN2CCC(O)C2)c1
InChIInChI=1S/C12H14FNO3/c13-11-2-1-8(12(16)17)5-9(11)6-14-4-3-10(15)7-14/h1-2,5,10,15H,3-4,6-7H2,(H,16,17)
InChIKeyJGMXRQPODYTOIU-UHFFFAOYSA-N
XLogP1.09
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-3-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid
CID 63531473
4-fluoro-3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 107452202
(3R)-1-[(5-bromo-2-fluorophenyl)methyl]pyrrolidin-3-ol
CID 78963344
3-[[4-(dimethylamino)piperidin-1-yl]methyl]-4-fluorobenzoic acid
CID 63068446
3-fluoro-4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]benzamide
CID 79031716
1-[[5-(aminomethyl)-2-fluorophenyl]methyl]pyrrolidin-3-ol
CID 62943367
3-[(4-ethylpiperazin-1-yl)methyl]-4-fluorobenzoic acid
CID 63067187
4-fluoro-3-[[3-(methylaminomethyl)piperidin-1-yl]methyl]benzoic acid
CID 107452216
2-fluoro-4-[(3-hydroxypyrrolidin-1-yl)methyl]benzoic acid
CID 106699274
1-[(2,5-difluorophenyl)methyl]piperidin-4-ol
CID 24904993
1-[(5-carbamoyl-2-fluorophenyl)methyl]piperidine-3-carboxylic acid
CID 43440688
3-fluoro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid
CID 63531304

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(3-hydroxypyrrolidin-1-yl)methyl]benzoic acid?
The IUPAC name of 4-fluoro-3-[(3-hydroxypyrrolidin-1-yl)methyl]benzoic acid (CID 107452258) is 4-fluoro-3-[(3-hydroxypyrrolidin-1-yl)methyl]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[(3-hydroxypyrrolidin-1-yl)methyl]benzoic acid?
The canonical SMILES for 4-fluoro-3-[(3-hydroxypyrrolidin-1-yl)methyl]benzoic acid is O=C(O)c1ccc(F)c(CN2CCC(O)C2)c1.
What is the InChIKey of 4-fluoro-3-[(3-hydroxypyrrolidin-1-yl)methyl]benzoic acid?
The InChIKey is JGMXRQPODYTOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO3/c13-11-2-1-8(12(16)17)5-9(11)6-14-4-3-10(15)7-14/h1-2,5,10,15H,3-4,6-7H2,(H,16,17).
What are the key properties of 4-fluoro-3-[(3-hydroxypyrrolidin-1-yl)methyl]benzoic acid?
4-fluoro-3-[(3-hydroxypyrrolidin-1-yl)methyl]benzoic acid has a molecular weight of 239.25 g/mol, XLogP of 1.09, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(3-hydroxypyrrolidin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 107452258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).