5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid

C11H13F3N2O3S — CID 126482411

IUPAC5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid
SMILESCOC[C@@H]1CCCN1c1sc(C(F)(F)F)nc1C(=O)O
InChIInChI=1S/C11H13F3N2O3S/c1-19-5-6-3-2-4-16(6)8-7(9(17)18)15-10(20-8)11(12,13)14/h6H,2-5H2,1H3,(H,17,18)/t6-/m0/s1
InChIKeyUURWWWSFGWPZTM-LURJTMIESA-N
MW310.30 g/mol
LogP2.48
Rot. Bonds4

About 5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid

5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid (PubChem CID 126482411) has the molecular formula C11H13F3N2O3S and a molecular weight of 310.30 g/mol. Its IUPAC name is 5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid
PubChem CID126482411
Molecular FormulaC11H13F3N2O3S
Molecular Weight310.30 g/mol
Exact Mass310.06
IUPAC Name5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid
SMILESCOC[C@@H]1CCCN1c1sc(C(F)(F)F)nc1C(=O)O
InChIInChI=1S/C11H13F3N2O3S/c1-19-5-6-3-2-4-16(6)8-7(9(17)18)15-10(20-8)11(12,13)14/h6H,2-5H2,1H3,(H,17,18)/t6-/m0/s1
InChIKeyUURWWWSFGWPZTM-LURJTMIESA-N
XLogP2.48
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid (CID 126482411) is 5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid is COC[C@@H]1CCCN1c1sc(C(F)(F)F)nc1C(=O)O.
What is the InChIKey of 5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is UURWWWSFGWPZTM-LURJTMIESA-N. The full InChI is InChI=1S/C11H13F3N2O3S/c1-19-5-6-3-2-4-16(6)8-7(9(17)18)15-10(20-8)11(12,13)14/h6H,2-5H2,1H3,(H,17,18)/t6-/m0/s1.
What are the key properties of 5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid?
5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 310.30 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 126482411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).