(2R,4R)-4-hydroxy-1-[5-(trifluoromethyl)pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid

C12H11F3N2O4 — CID 104982835

IUPAC(2R,4R)-4-hydroxy-1-[5-(trifluoromethyl)pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1C[C@@H](O)CN1C(=O)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C12H11F3N2O4/c13-12(14,15)6-1-2-8(16-4-6)10(19)17-5-7(18)3-9(17)11(20)21/h1-2,4,7,9,18H,3,5H2,(H,20,21)/t7-,9-/m1/s1
InChIKeySTMMFBIKSJREMF-VXNVDRBHSA-N
MW304.22 g/mol
LogP0.76
Rot. Bonds2

About (2R,4R)-4-hydroxy-1-[5-(trifluoromethyl)pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid

(2R,4R)-4-hydroxy-1-[5-(trifluoromethyl)pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 104982835) has the molecular formula C12H11F3N2O4 and a molecular weight of 304.22 g/mol. Its IUPAC name is (2R,4R)-4-hydroxy-1-[5-(trifluoromethyl)pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-4-hydroxy-1-[5-(trifluoromethyl)pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid
PubChem CID104982835
Molecular FormulaC12H11F3N2O4
Molecular Weight304.22 g/mol
Exact Mass304.07
IUPAC Name(2R,4R)-4-hydroxy-1-[5-(trifluoromethyl)pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1C[C@@H](O)CN1C(=O)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C12H11F3N2O4/c13-12(14,15)6-1-2-8(16-4-6)10(19)17-5-7(18)3-9(17)11(20)21/h1-2,4,7,9,18H,3,5H2,(H,20,21)/t7-,9-/m1/s1
InChIKeySTMMFBIKSJREMF-VXNVDRBHSA-N
XLogP0.76
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.22
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-hydroxy-1-[5-(trifluoromethyl)pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,4R)-4-hydroxy-1-[5-(trifluoromethyl)pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid (CID 104982835) is (2R,4R)-4-hydroxy-1-[5-(trifluoromethyl)pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,4R)-4-hydroxy-1-[5-(trifluoromethyl)pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,4R)-4-hydroxy-1-[5-(trifluoromethyl)pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@H]1C[C@@H](O)CN1C(=O)c1ccc(C(F)(F)F)cn1.
What is the InChIKey of (2R,4R)-4-hydroxy-1-[5-(trifluoromethyl)pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is STMMFBIKSJREMF-VXNVDRBHSA-N. The full InChI is InChI=1S/C12H11F3N2O4/c13-12(14,15)6-1-2-8(16-4-6)10(19)17-5-7(18)3-9(17)11(20)21/h1-2,4,7,9,18H,3,5H2,(H,20,21)/t7-,9-/m1/s1.
What are the key properties of (2R,4R)-4-hydroxy-1-[5-(trifluoromethyl)pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid?
(2R,4R)-4-hydroxy-1-[5-(trifluoromethyl)pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 304.22 g/mol, XLogP of 0.76, 2 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-[5-(trifluoromethyl)pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 104982835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).