(2S,4R)-4-methoxy-1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolidine-2-carboxylic acid

C13H15F3N2O3 — CID 166295138

IUPAC(2S,4R)-4-methoxy-1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolidine-2-carboxylic acid
SMILESCO[C@@H]1C[C@@H](C(=O)O)N(Cc2cccc(C(F)(F)F)n2)C1
InChIInChI=1S/C13H15F3N2O3/c1-21-9-5-10(12(19)20)18(7-9)6-8-3-2-4-11(17-8)13(14,15)16/h2-4,9-10H,5-7H2,1H3,(H,19,20)/t9-,10+/m1/s1
InChIKeyBJSAOLZVKRSJMH-ZJUUUORDSA-N
MW304.27 g/mol
LogP1.77
Rot. Bonds4

About (2S,4R)-4-methoxy-1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolidine-2-carboxylic acid

(2S,4R)-4-methoxy-1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 166295138) has the molecular formula C13H15F3N2O3 and a molecular weight of 304.27 g/mol. Its IUPAC name is (2S,4R)-4-methoxy-1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-methoxy-1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolidine-2-carboxylic acid
PubChem CID166295138
Molecular FormulaC13H15F3N2O3
Molecular Weight304.27 g/mol
Exact Mass304.10
IUPAC Name(2S,4R)-4-methoxy-1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolidine-2-carboxylic acid
SMILESCO[C@@H]1C[C@@H](C(=O)O)N(Cc2cccc(C(F)(F)F)n2)C1
InChIInChI=1S/C13H15F3N2O3/c1-21-9-5-10(12(19)20)18(7-9)6-8-3-2-4-11(17-8)13(14,15)16/h2-4,9-10H,5-7H2,1H3,(H,19,20)/t9-,10+/m1/s1
InChIKeyBJSAOLZVKRSJMH-ZJUUUORDSA-N
XLogP1.77
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,1-dioxo-4-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-1,4-thiazinane-3-carboxylic acid
CID 166258405
4-hydroxy-1-[(6-methyl-2-pyridinyl)methyl]pyrrolidine-2-carboxylic acid
CID 114351745
(2R,4R)-4-methoxy-1-[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 166313883
2-[6-(trifluoromethyl)-2-pyridinyl]acetic acid
CID 53401513
(2S,4S)-4-methoxy-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-2-carboxamide
CID 128978423
(3S,5S)-5-methyl-1-[[6-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]piperidine-3-carboxylic acid
CID 129470071
2,2-dimethyl-3-[6-(trifluoromethyl)-2-pyridinyl]propanoic acid
CID 171538306
5-methyl-1-[2-[6-(trifluoromethyl)-2-pyridinyl]ethylcarbamoyl]piperidine-3-carboxylic acid
CID 122123950
1-(2,6-difluorobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid
CID 24697164
(2R,4S)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-2-carboxylic acid
CID 175140102
1-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-2-carboxylic acid
CID 67033582
(2S,4S)-4-methoxy-1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 128979840

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-methoxy-1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-methoxy-1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolidine-2-carboxylic acid (CID 166295138) is (2S,4R)-4-methoxy-1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-methoxy-1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-methoxy-1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolidine-2-carboxylic acid is CO[C@@H]1C[C@@H](C(=O)O)N(Cc2cccc(C(F)(F)F)n2)C1.
What is the InChIKey of (2S,4R)-4-methoxy-1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is BJSAOLZVKRSJMH-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H15F3N2O3/c1-21-9-5-10(12(19)20)18(7-9)6-8-3-2-4-11(17-8)13(14,15)16/h2-4,9-10H,5-7H2,1H3,(H,19,20)/t9-,10+/m1/s1.
What are the key properties of (2S,4R)-4-methoxy-1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolidine-2-carboxylic acid?
(2S,4R)-4-methoxy-1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 304.27 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-methoxy-1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 166295138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).