2-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid

C12H12F3NO3 — CID 72699038

IUPAC2-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(C(F)(F)F)ccc1N1CC[C@@H](O)C1
InChIInChI=1S/C12H12F3NO3/c13-12(14,15)7-1-2-10(9(5-7)11(18)19)16-4-3-8(17)6-16/h1-2,5,8,17H,3-4,6H2,(H,18,19)/t8-/m1/s1
InChIKeyHXTPMLRTFCOZDX-MRVPVSSYSA-N
MW275.23 g/mol
LogP1.97
Rot. Bonds2

About 2-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid

2-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid (PubChem CID 72699038) has the molecular formula C12H12F3NO3 and a molecular weight of 275.23 g/mol. Its IUPAC name is 2-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid
PubChem CID72699038
Molecular FormulaC12H12F3NO3
Molecular Weight275.23 g/mol
Exact Mass275.08
IUPAC Name2-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(C(F)(F)F)ccc1N1CC[C@@H](O)C1
InChIInChI=1S/C12H12F3NO3/c13-12(14,15)7-1-2-10(9(5-7)11(18)19)16-4-3-8(17)6-16/h1-2,5,8,17H,3-4,6H2,(H,18,19)/t8-/m1/s1
InChIKeyHXTPMLRTFCOZDX-MRVPVSSYSA-N
XLogP1.97
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.23
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-amino-2-(3-hydroxypyrrolidin-1-yl)benzoic acid
CID 62943071
2-(3-ethylpiperidin-1-yl)-5-(trifluoromethyl)benzoic acid
CID 63514146
1-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 67022287
(3R)-1-[4-bromo-2-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 103696653
1-[4-amino-2-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 53408258
5-(trifluoromethyl)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzamide
CID 156814447
(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-ol
CID 94895243
CID 149240889
CID 149240889
2-(2-oxo-1H-imidazol-3-yl)-5-(trifluoromethyl)benzoic acid
CID 103124436
[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[2-(3-hydroxypiperidin-1-yl)-5-methylsulfonylphenyl]methanone
CID 59793635
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[(3R)-3-hydroxypyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 155512542
1-[2-(4-methyl-3-propylpiperidin-1-yl)-4-(trifluoromethyl)phenyl]ethanone
CID 70323641

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid (CID 72699038) is 2-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid is O=C(O)c1cc(C(F)(F)F)ccc1N1CC[C@@H](O)C1.
What is the InChIKey of 2-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid?
The InChIKey is HXTPMLRTFCOZDX-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H12F3NO3/c13-12(14,15)7-1-2-10(9(5-7)11(18)19)16-4-3-8(17)6-16/h1-2,5,8,17H,3-4,6H2,(H,18,19)/t8-/m1/s1.
What are the key properties of 2-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid?
2-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid has a molecular weight of 275.23 g/mol, XLogP of 1.97, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 72699038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).