(2R,4R)-4-hydroxy-1-(2,3,4-trifluorophenyl)sulfonylpyrrolidine-2-carboxylic acid

C11H10F3NO5S — CID 79000328

IUPAC(2R,4R)-4-hydroxy-1-(2,3,4-trifluorophenyl)sulfonylpyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C11H10F3NO5S/c12-6-1-2-8(10(14)9(6)13)21(19,20)15-4-5(16)3-7(15)11(17)18/h1-2,5,7,16H,3-4H2,(H,17,18)/t5-,7-/m1/s1
InChIKeyDCNAUPHFTOKZJM-IYSWYEEDSA-N
MW325.26 g/mol
LogP0.31
Rot. Bonds3

About (2R,4R)-4-hydroxy-1-(2,3,4-trifluorophenyl)sulfonylpyrrolidine-2-carboxylic acid

(2R,4R)-4-hydroxy-1-(2,3,4-trifluorophenyl)sulfonylpyrrolidine-2-carboxylic acid (PubChem CID 79000328) has the molecular formula C11H10F3NO5S and a molecular weight of 325.26 g/mol. Its IUPAC name is (2R,4R)-4-hydroxy-1-(2,3,4-trifluorophenyl)sulfonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-4-hydroxy-1-(2,3,4-trifluorophenyl)sulfonylpyrrolidine-2-carboxylic acid
PubChem CID79000328
Molecular FormulaC11H10F3NO5S
Molecular Weight325.26 g/mol
Exact Mass325.02
IUPAC Name(2R,4R)-4-hydroxy-1-(2,3,4-trifluorophenyl)sulfonylpyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C11H10F3NO5S/c12-6-1-2-8(10(14)9(6)13)21(19,20)15-4-5(16)3-7(15)11(17)18/h1-2,5,7,16H,3-4H2,(H,17,18)/t5-,7-/m1/s1
InChIKeyDCNAUPHFTOKZJM-IYSWYEEDSA-N
XLogP0.31
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.26
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-hydroxy-1-(2,3,4-trifluorophenyl)sulfonylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,4R)-4-hydroxy-1-(2,3,4-trifluorophenyl)sulfonylpyrrolidine-2-carboxylic acid (CID 79000328) is (2R,4R)-4-hydroxy-1-(2,3,4-trifluorophenyl)sulfonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,4R)-4-hydroxy-1-(2,3,4-trifluorophenyl)sulfonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,4R)-4-hydroxy-1-(2,3,4-trifluorophenyl)sulfonylpyrrolidine-2-carboxylic acid is O=C(O)[C@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc(F)c(F)c1F.
What is the InChIKey of (2R,4R)-4-hydroxy-1-(2,3,4-trifluorophenyl)sulfonylpyrrolidine-2-carboxylic acid?
The InChIKey is DCNAUPHFTOKZJM-IYSWYEEDSA-N. The full InChI is InChI=1S/C11H10F3NO5S/c12-6-1-2-8(10(14)9(6)13)21(19,20)15-4-5(16)3-7(15)11(17)18/h1-2,5,7,16H,3-4H2,(H,17,18)/t5-,7-/m1/s1.
What are the key properties of (2R,4R)-4-hydroxy-1-(2,3,4-trifluorophenyl)sulfonylpyrrolidine-2-carboxylic acid?
(2R,4R)-4-hydroxy-1-(2,3,4-trifluorophenyl)sulfonylpyrrolidine-2-carboxylic acid has a molecular weight of 325.26 g/mol, XLogP of 0.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-hydroxy-1-(2,3,4-trifluorophenyl)sulfonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 79000328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).