3-fluoro-2-hydroxy-5-(pyrrolidin-2-ylmethyl)benzoic acid

C12H14FNO3 — CID 117350354

IUPAC3-fluoro-2-hydroxy-5-(pyrrolidin-2-ylmethyl)benzoic acid
SMILESO=C(O)c1cc(CC2CCCN2)cc(F)c1O
InChIInChI=1S/C12H14FNO3/c13-10-6-7(4-8-2-1-3-14-8)5-9(11(10)15)12(16)17/h5-6,8,14-15H,1-4H2,(H,16,17)
InChIKeyDKBDMTQVVCZYBB-UHFFFAOYSA-N
MW239.25 g/mol
LogP1.52
Rot. Bonds3

About 3-fluoro-2-hydroxy-5-(pyrrolidin-2-ylmethyl)benzoic acid

3-fluoro-2-hydroxy-5-(pyrrolidin-2-ylmethyl)benzoic acid (PubChem CID 117350354) has the molecular formula C12H14FNO3 and a molecular weight of 239.25 g/mol. Its IUPAC name is 3-fluoro-2-hydroxy-5-(pyrrolidin-2-ylmethyl)benzoic acid.

Molecular Properties

Compound Name3-fluoro-2-hydroxy-5-(pyrrolidin-2-ylmethyl)benzoic acid
PubChem CID117350354
Molecular FormulaC12H14FNO3
Molecular Weight239.25 g/mol
Exact Mass239.10
IUPAC Name3-fluoro-2-hydroxy-5-(pyrrolidin-2-ylmethyl)benzoic acid
SMILESO=C(O)c1cc(CC2CCCN2)cc(F)c1O
InChIInChI=1S/C12H14FNO3/c13-10-6-7(4-8-2-1-3-14-8)5-9(11(10)15)12(16)17/h5-6,8,14-15H,1-4H2,(H,16,17)
InChIKeyDKBDMTQVVCZYBB-UHFFFAOYSA-N
XLogP1.52
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-5-(pyrrolidin-2-ylmethyl)benzene-1,2-diol
CID 117301523
2-[(3,4,5-trifluorophenyl)methyl]pyrrolidine
CID 104688006
3-fluoro-2-hydroxy-5-pyrrolidin-2-ylbenzoic acid
CID 117322920
2-fluoro-4-(pyrrolidin-2-ylmethyl)phenol
CID 82606233
2-[(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidine
CID 117381311
3-bromo-5-(pyrrolidin-2-ylmethyl)benzene-1,2-diol
CID 117432721
8-fluoro-6-(pyrrolidin-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 117421556
2-fluoro-4-(pyrrolidin-2-ylmethyl)aniline
CID 84665550
(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidine
CID 58580794
2-[(3-fluoro-4-methoxy-5-methylphenyl)methyl]pyrrolidine
CID 117320360
2-[(3,5-difluorophenyl)methyl]piperidine
CID 62791911
3-fluoro-2-hydroxy-5-(3-hydroxypropyl)benzoic acid
CID 117304986

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-hydroxy-5-(pyrrolidin-2-ylmethyl)benzoic acid?
The IUPAC name of 3-fluoro-2-hydroxy-5-(pyrrolidin-2-ylmethyl)benzoic acid (CID 117350354) is 3-fluoro-2-hydroxy-5-(pyrrolidin-2-ylmethyl)benzoic acid.
What is the SMILES notation for 3-fluoro-2-hydroxy-5-(pyrrolidin-2-ylmethyl)benzoic acid?
The canonical SMILES for 3-fluoro-2-hydroxy-5-(pyrrolidin-2-ylmethyl)benzoic acid is O=C(O)c1cc(CC2CCCN2)cc(F)c1O.
What is the InChIKey of 3-fluoro-2-hydroxy-5-(pyrrolidin-2-ylmethyl)benzoic acid?
The InChIKey is DKBDMTQVVCZYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO3/c13-10-6-7(4-8-2-1-3-14-8)5-9(11(10)15)12(16)17/h5-6,8,14-15H,1-4H2,(H,16,17).
What are the key properties of 3-fluoro-2-hydroxy-5-(pyrrolidin-2-ylmethyl)benzoic acid?
3-fluoro-2-hydroxy-5-(pyrrolidin-2-ylmethyl)benzoic acid has a molecular weight of 239.25 g/mol, XLogP of 1.52, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-hydroxy-5-(pyrrolidin-2-ylmethyl)benzoic acid is sourced from PubChem (CID 117350354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).