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

C12H14FNO3 — CID 106699274

IUPAC2-fluoro-4-[(3-hydroxypyrrolidin-1-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCC(O)C2)cc1F
InChIInChI=1S/C12H14FNO3/c13-11-5-8(1-2-10(11)12(16)17)6-14-4-3-9(15)7-14/h1-2,5,9,15H,3-4,6-7H2,(H,16,17)
InChIKeyBZOWDOGWKJDQQN-UHFFFAOYSA-N
MW239.25 g/mol
LogP1.09
Rot. Bonds3

About 2-fluoro-4-[(3-hydroxypyrrolidin-1-yl)methyl]benzoic acid

2-fluoro-4-[(3-hydroxypyrrolidin-1-yl)methyl]benzoic acid (PubChem CID 106699274) has the molecular formula C12H14FNO3 and a molecular weight of 239.25 g/mol. Its IUPAC name is 2-fluoro-4-[(3-hydroxypyrrolidin-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[(3-hydroxypyrrolidin-1-yl)methyl]benzoic acid
PubChem CID106699274
Molecular FormulaC12H14FNO3
Molecular Weight239.25 g/mol
Exact Mass239.10
IUPAC Name2-fluoro-4-[(3-hydroxypyrrolidin-1-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCC(O)C2)cc1F
InChIInChI=1S/C12H14FNO3/c13-11-5-8(1-2-10(11)12(16)17)6-14-4-3-9(15)7-14/h1-2,5,9,15H,3-4,6-7H2,(H,16,17)
InChIKeyBZOWDOGWKJDQQN-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

(3S)-1-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-3-ol
CID 103883025
4-[(3-acetamidopyrrolidin-1-yl)methyl]-2-fluorobenzoic acid
CID 106699396
methyl 2-fluoro-4-[(4-hydroxypiperidin-1-yl)methyl]benzoate
CID 103749166
4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-2-fluorobenzoic acid
CID 106699160
1-[(3,4-difluorophenyl)methyl]piperidine-3,4-dicarboxylic acid
CID 115918627
4-fluoro-3-[(3-hydroxypyrrolidin-1-yl)methyl]benzoic acid
CID 107452258
1-(2,4-difluorophenyl)-2-(3-hydroxypyrrolidin-1-yl)ethanone
CID 62942450
4-[(3-cyclopropylpyrazol-1-yl)methyl]-2-fluorobenzoic acid
CID 106698875
N-[2-fluoro-4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]-2-methoxyacetamide
CID 102554121
N-[2-fluoro-4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-2-methoxyacetamide
CID 99778343
4-[[(3R,5S)-4-benzyl-3,5-dimethylpiperazin-1-yl]methyl]-2-fluorobenzoic acid
CID 135259892
2-fluoro-5-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid
CID 107880814

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(3-hydroxypyrrolidin-1-yl)methyl]benzoic acid?
The IUPAC name of 2-fluoro-4-[(3-hydroxypyrrolidin-1-yl)methyl]benzoic acid (CID 106699274) is 2-fluoro-4-[(3-hydroxypyrrolidin-1-yl)methyl]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[(3-hydroxypyrrolidin-1-yl)methyl]benzoic acid?
The canonical SMILES for 2-fluoro-4-[(3-hydroxypyrrolidin-1-yl)methyl]benzoic acid is O=C(O)c1ccc(CN2CCC(O)C2)cc1F.
What is the InChIKey of 2-fluoro-4-[(3-hydroxypyrrolidin-1-yl)methyl]benzoic acid?
The InChIKey is BZOWDOGWKJDQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO3/c13-11-5-8(1-2-10(11)12(16)17)6-14-4-3-9(15)7-14/h1-2,5,9,15H,3-4,6-7H2,(H,16,17).
What are the key properties of 2-fluoro-4-[(3-hydroxypyrrolidin-1-yl)methyl]benzoic acid?
2-fluoro-4-[(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 2-fluoro-4-[(3-hydroxypyrrolidin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 106699274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).