(1R,2R,4R)-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)-4-[3-(trifluoromethyl)phenyl]sulfanylpyrrolidin-1-ium-1-carboxylic acid

C17H21F3NO3S2+ — CID 57097860

IUPAC(1R,2R,4R)-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)-4-[3-(trifluoromethyl)phenyl]sulfanylpyrrolidin-1-ium-1-carboxylic acid
SMILESCC(CS)C(=O)[N@@+]1(C(=O)O)C[C@H](Sc2cccc(C(F)(F)F)c2)C[C@H]1C
InChIInChI=1S/C17H20F3NO3S2/c1-10(9-25)15(22)21(16(23)24)8-14(6-11(21)2)26-13-5-3-4-12(7-13)17(18,19)20/h3-5,7,10-11,14H,6,8-9H2,1-2H3,(H-,23,24,25)/p+1/t10?,11-,14-,21-/m1/s1
InChIKeyVSQVKTCLQQWOTJ-GPPMXYOKSA-O
MW408.49 g/mol
LogP4.55
Rot. Bonds4

About (1R,2R,4R)-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)-4-[3-(trifluoromethyl)phenyl]sulfanylpyrrolidin-1-ium-1-carboxylic acid

(1R,2R,4R)-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)-4-[3-(trifluoromethyl)phenyl]sulfanylpyrrolidin-1-ium-1-carboxylic acid (PubChem CID 57097860) has the molecular formula C17H21F3NO3S2+ and a molecular weight of 408.49 g/mol. Its IUPAC name is (1R,2R,4R)-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)-4-[3-(trifluoromethyl)phenyl]sulfanylpyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4R)-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)-4-[3-(trifluoromethyl)phenyl]sulfanylpyrrolidin-1-ium-1-carboxylic acid
PubChem CID57097860
Molecular FormulaC17H21F3NO3S2+
Molecular Weight408.49 g/mol
Exact Mass408.09
IUPAC Name(1R,2R,4R)-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)-4-[3-(trifluoromethyl)phenyl]sulfanylpyrrolidin-1-ium-1-carboxylic acid
SMILESCC(CS)C(=O)[N@@+]1(C(=O)O)C[C@H](Sc2cccc(C(F)(F)F)c2)C[C@H]1C
InChIInChI=1S/C17H20F3NO3S2/c1-10(9-25)15(22)21(16(23)24)8-14(6-11(21)2)26-13-5-3-4-12(7-13)17(18,19)20/h3-5,7,10-11,14H,6,8-9H2,1-2H3,(H-,23,24,25)/p+1/t10?,11-,14-,21-/m1/s1
InChIKeyVSQVKTCLQQWOTJ-GPPMXYOKSA-O
XLogP4.55
TPSA54.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R)-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)-4-[3-(trifluoromethyl)phenyl]sulfanylpyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (1R,2R,4R)-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)-4-[3-(trifluoromethyl)phenyl]sulfanylpyrrolidin-1-ium-1-carboxylic acid (CID 57097860) is (1R,2R,4R)-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)-4-[3-(trifluoromethyl)phenyl]sulfanylpyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (1R,2R,4R)-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)-4-[3-(trifluoromethyl)phenyl]sulfanylpyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (1R,2R,4R)-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)-4-[3-(trifluoromethyl)phenyl]sulfanylpyrrolidin-1-ium-1-carboxylic acid is CC(CS)C(=O)[N@@+]1(C(=O)O)C[C@H](Sc2cccc(C(F)(F)F)c2)C[C@H]1C.
What is the InChIKey of (1R,2R,4R)-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)-4-[3-(trifluoromethyl)phenyl]sulfanylpyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is VSQVKTCLQQWOTJ-GPPMXYOKSA-O. The full InChI is InChI=1S/C17H20F3NO3S2/c1-10(9-25)15(22)21(16(23)24)8-14(6-11(21)2)26-13-5-3-4-12(7-13)17(18,19)20/h3-5,7,10-11,14H,6,8-9H2,1-2H3,(H-,23,24,25)/p+1/t10?,11-,14-,21-/m1/s1.
What are the key properties of (1R,2R,4R)-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)-4-[3-(trifluoromethyl)phenyl]sulfanylpyrrolidin-1-ium-1-carboxylic acid?
(1R,2R,4R)-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)-4-[3-(trifluoromethyl)phenyl]sulfanylpyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 408.49 g/mol, XLogP of 4.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R)-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)-4-[3-(trifluoromethyl)phenyl]sulfanylpyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 57097860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).