3-[(3R,4R)-1-[(5-fluoro-2-pyridinyl)methyl]-4-hydroxypyrrolidin-3-yl]oxybenzoic acid

C17H17FN2O4 — CID 110146723

IUPAC3-[(3R,4R)-1-[(5-fluoro-2-pyridinyl)methyl]-4-hydroxypyrrolidin-3-yl]oxybenzoic acid
SMILESO=C(O)c1cccc(O[C@@H]2CN(Cc3ccc(F)cn3)C[C@H]2O)c1
InChIInChI=1S/C17H17FN2O4/c18-12-4-5-13(19-7-12)8-20-9-15(21)16(10-20)24-14-3-1-2-11(6-14)17(22)23/h1-7,15-16,21H,8-10H2,(H,22,23)/t15-,16-/m1/s1
InChIKeyBTPIJEWIKUCHAS-HZPDHXFCSA-N
MW332.33 g/mol
LogP1.54
Rot. Bonds5

About 3-[(3R,4R)-1-[(5-fluoro-2-pyridinyl)methyl]-4-hydroxypyrrolidin-3-yl]oxybenzoic acid

3-[(3R,4R)-1-[(5-fluoro-2-pyridinyl)methyl]-4-hydroxypyrrolidin-3-yl]oxybenzoic acid (PubChem CID 110146723) has the molecular formula C17H17FN2O4 and a molecular weight of 332.33 g/mol. Its IUPAC name is 3-[(3R,4R)-1-[(5-fluoro-2-pyridinyl)methyl]-4-hydroxypyrrolidin-3-yl]oxybenzoic acid.

Molecular Properties

Compound Name3-[(3R,4R)-1-[(5-fluoro-2-pyridinyl)methyl]-4-hydroxypyrrolidin-3-yl]oxybenzoic acid
PubChem CID110146723
Molecular FormulaC17H17FN2O4
Molecular Weight332.33 g/mol
Exact Mass332.12
IUPAC Name3-[(3R,4R)-1-[(5-fluoro-2-pyridinyl)methyl]-4-hydroxypyrrolidin-3-yl]oxybenzoic acid
SMILESO=C(O)c1cccc(O[C@@H]2CN(Cc3ccc(F)cn3)C[C@H]2O)c1
InChIInChI=1S/C17H17FN2O4/c18-12-4-5-13(19-7-12)8-20-9-15(21)16(10-20)24-14-3-1-2-11(6-14)17(22)23/h1-7,15-16,21H,8-10H2,(H,22,23)/t15-,16-/m1/s1
InChIKeyBTPIJEWIKUCHAS-HZPDHXFCSA-N
XLogP1.54
TPSA82.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[(3R,4R)-1-[(5-fluoro-2-pyridinyl)methyl]-4-hydroxypyrrolidin-3-yl]oxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(3R,4R)-1-[2-[[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-hydroxypyrrolidin-3-yl]oxybenzoic acid
CID 110162205
4-[(3R,4R)-4-hydroxy-1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-yl]oxybenzoic acid
CID 110146479
methyl 3-[[(3aS,5R,6R,7aR)-2-[(5-ethyl-2-pyridinyl)methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
CID 175640452
(3R,4R)-4-(3-fluorophenoxy)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-3-ol
CID 175657461
(3R,4R)-4-(3-fluorophenoxy)-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol
CID 175654918
(3R,4R)-1-benzyl-4-[3-(trifluoromethyl)phenoxy]pyrrolidin-3-ol;oxalic acid
CID 70454092
2-[[(3R,4R)-3-hydroxy-4-phenoxypyrrolidin-1-yl]methyl]benzoic acid
CID 110159546
1-benzyl-4-[3-(trifluoromethyl)phenoxy]pyrrolidin-3-ol
CID 13320253
3-[(3R,4R)-4-hydroxy-1-(5-methyl-1,3-oxazole-4-carbonyl)pyrrolidin-3-yl]oxybenzoic acid
CID 110146718
3-[(3R,4R)-4-hydroxy-1-(3-methylpyridine-2-carbonyl)pyrrolidin-3-yl]oxybenzoic acid
CID 110146812
3-[1-[(2-chloro-4-fluorophenyl)methyl]pyrrolidin-3-yl]oxybenzoic acid
CID 166295366
2-[(3-ethylazetidin-1-yl)methyl]-5-fluoropyridine
CID 177348339

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4R)-1-[(5-fluoro-2-pyridinyl)methyl]-4-hydroxypyrrolidin-3-yl]oxybenzoic acid?
The IUPAC name of 3-[(3R,4R)-1-[(5-fluoro-2-pyridinyl)methyl]-4-hydroxypyrrolidin-3-yl]oxybenzoic acid (CID 110146723) is 3-[(3R,4R)-1-[(5-fluoro-2-pyridinyl)methyl]-4-hydroxypyrrolidin-3-yl]oxybenzoic acid.
What is the SMILES notation for 3-[(3R,4R)-1-[(5-fluoro-2-pyridinyl)methyl]-4-hydroxypyrrolidin-3-yl]oxybenzoic acid?
The canonical SMILES for 3-[(3R,4R)-1-[(5-fluoro-2-pyridinyl)methyl]-4-hydroxypyrrolidin-3-yl]oxybenzoic acid is O=C(O)c1cccc(O[C@@H]2CN(Cc3ccc(F)cn3)C[C@H]2O)c1.
What is the InChIKey of 3-[(3R,4R)-1-[(5-fluoro-2-pyridinyl)methyl]-4-hydroxypyrrolidin-3-yl]oxybenzoic acid?
The InChIKey is BTPIJEWIKUCHAS-HZPDHXFCSA-N. The full InChI is InChI=1S/C17H17FN2O4/c18-12-4-5-13(19-7-12)8-20-9-15(21)16(10-20)24-14-3-1-2-11(6-14)17(22)23/h1-7,15-16,21H,8-10H2,(H,22,23)/t15-,16-/m1/s1.
What are the key properties of 3-[(3R,4R)-1-[(5-fluoro-2-pyridinyl)methyl]-4-hydroxypyrrolidin-3-yl]oxybenzoic acid?
3-[(3R,4R)-1-[(5-fluoro-2-pyridinyl)methyl]-4-hydroxypyrrolidin-3-yl]oxybenzoic acid has a molecular weight of 332.33 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4R)-1-[(5-fluoro-2-pyridinyl)methyl]-4-hydroxypyrrolidin-3-yl]oxybenzoic acid is sourced from PubChem (CID 110146723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).