(2S,4R)-4-hydroxy-1-[2-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylic acid

C13H12F3NO4 — CID 63856754

IUPAC(2S,4R)-4-hydroxy-1-[2-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](O)CN1C(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C13H12F3NO4/c14-13(15,16)9-4-2-1-3-8(9)11(19)17-6-7(18)5-10(17)12(20)21/h1-4,7,10,18H,5-6H2,(H,20,21)/t7-,10+/m1/s1
InChIKeyDKTIABZBUWWEQA-XCBNKYQSSA-N
MW303.24 g/mol
LogP1.37
Rot. Bonds2

About (2S,4R)-4-hydroxy-1-[2-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylic acid

(2S,4R)-4-hydroxy-1-[2-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 63856754) has the molecular formula C13H12F3NO4 and a molecular weight of 303.24 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[2-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-hydroxy-1-[2-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID63856754
Molecular FormulaC13H12F3NO4
Molecular Weight303.24 g/mol
Exact Mass303.07
IUPAC Name(2S,4R)-4-hydroxy-1-[2-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](O)CN1C(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C13H12F3NO4/c14-13(15,16)9-4-2-1-3-8(9)11(19)17-6-7(18)5-10(17)12(20)21/h1-4,7,10,18H,5-6H2,(H,20,21)/t7-,10+/m1/s1
InChIKeyDKTIABZBUWWEQA-XCBNKYQSSA-N
XLogP1.37
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.24
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-(2-bromobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 61151791
(2S)-1-[2-(difluoromethoxy)benzoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 61153085
4-hydroxy-1-(2-nitrobenzoyl)pyrrolidine-2-carboxylic acid
CID 16781804
1-(3-chloro-2-methylbenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 107095823
4-hydroxy-1-(quinoline-8-carbonyl)pyrrolidine-2-carboxylic acid
CID 43356945
4-hydroxy-1-(pyrazolo[1,5-a]pyridine-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 103116405
(2S,4S)-4-hydroxy-1-[2-[2-(methylamino)ethyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 104547992
(2R,4R)-4-hydroxy-1-[5-(trifluoromethyl)pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 104982835
(2S,4R)-4-hydroxy-1-(1H-indole-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 63857115
4-hydroxy-1-(2-hydroxy-3-methoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 24695969
(2R,4R)-1-[2-(cyanomethylsulfanyl)benzoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000639
(2R,4R)-4-hydroxy-1-(2-methylfuran-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 30055184

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-[2-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-hydroxy-1-[2-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylic acid (CID 63856754) is (2S,4R)-4-hydroxy-1-[2-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-hydroxy-1-[2-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-hydroxy-1-[2-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@@H](O)CN1C(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of (2S,4R)-4-hydroxy-1-[2-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is DKTIABZBUWWEQA-XCBNKYQSSA-N. The full InChI is InChI=1S/C13H12F3NO4/c14-13(15,16)9-4-2-1-3-8(9)11(19)17-6-7(18)5-10(17)12(20)21/h1-4,7,10,18H,5-6H2,(H,20,21)/t7-,10+/m1/s1.
What are the key properties of (2S,4R)-4-hydroxy-1-[2-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylic acid?
(2S,4R)-4-hydroxy-1-[2-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 303.24 g/mol, XLogP of 1.37, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-hydroxy-1-[2-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 63856754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).