(2S)-4-hydroxy-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]pyrrolidine-2-carboxylic acid

C11H12F3N3O4 — CID 61153712

IUPAC(2S)-4-hydroxy-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC(O)CN1C(=O)Cn1ccc(C(F)(F)F)n1
InChIInChI=1S/C11H12F3N3O4/c12-11(13,14)8-1-2-16(15-8)5-9(19)17-4-6(18)3-7(17)10(20)21/h1-2,6-7,18H,3-5H2,(H,20,21)/t6?,7-/m0/s1
InChIKeyURDJOGWFEKPJAZ-MLWJPKLSSA-N
MW307.23 g/mol
LogP-0.05
Rot. Bonds3

About (2S)-4-hydroxy-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]pyrrolidine-2-carboxylic acid

(2S)-4-hydroxy-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 61153712) has the molecular formula C11H12F3N3O4 and a molecular weight of 307.23 g/mol. Its IUPAC name is (2S)-4-hydroxy-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-hydroxy-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]pyrrolidine-2-carboxylic acid
PubChem CID61153712
Molecular FormulaC11H12F3N3O4
Molecular Weight307.23 g/mol
Exact Mass307.08
IUPAC Name(2S)-4-hydroxy-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC(O)CN1C(=O)Cn1ccc(C(F)(F)F)n1
InChIInChI=1S/C11H12F3N3O4/c12-11(13,14)8-1-2-16(15-8)5-9(19)17-4-6(18)3-7(17)10(20)21/h1-2,6-7,18H,3-5H2,(H,20,21)/t6?,7-/m0/s1
InChIKeyURDJOGWFEKPJAZ-MLWJPKLSSA-N
XLogP-0.05
TPSA95.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.23
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]pyrrolidine-2-carboxylic acid
CID 102776035
1-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 131962010
(2S,4S)-4-hydroxy-1-(2-pyrazol-1-ylacetyl)pyrrolidine-2-carboxylic acid
CID 28790215
(2S)-4-hydroxy-1-(2-pyrazol-1-ylacetyl)pyrrolidine-2-carboxylic acid
CID 61153555
1-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidine-3-carboxylic acid
CID 43355789
4-hydroxy-1-[2-(2,2,2-trifluoroethoxy)acetyl]pyrrolidine-2-carboxylic acid
CID 103205789
1-[2-[4-(aminomethyl)triazol-1-yl]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 115459499
(2S,4S)-1-[2-[4-(aminomethyl)triazol-1-yl]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 115459973
1-[2-(hydroxymethyl)azepan-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 116635996
2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 2809216
(2R,4R)-1-[2-[4-fluoro-2-(trifluoromethyl)phenyl]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 166299622
(2S,4S)-4-hydroxy-1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidine-2-carboxylic acid
CID 64714414

Frequently Asked Questions

What is the IUPAC name of (2S)-4-hydroxy-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-4-hydroxy-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]pyrrolidine-2-carboxylic acid (CID 61153712) is (2S)-4-hydroxy-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-hydroxy-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-4-hydroxy-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CC(O)CN1C(=O)Cn1ccc(C(F)(F)F)n1.
What is the InChIKey of (2S)-4-hydroxy-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is URDJOGWFEKPJAZ-MLWJPKLSSA-N. The full InChI is InChI=1S/C11H12F3N3O4/c12-11(13,14)8-1-2-16(15-8)5-9(19)17-4-6(18)3-7(17)10(20)21/h1-2,6-7,18H,3-5H2,(H,20,21)/t6?,7-/m0/s1.
What are the key properties of (2S)-4-hydroxy-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]pyrrolidine-2-carboxylic acid?
(2S)-4-hydroxy-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 307.23 g/mol, XLogP of -0.05, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-hydroxy-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 61153712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).