(2S,5S)-5-methyl-1-[5-(trifluoromethyl)thiophen-2-yl]sulfonylpyrrolidine-2-carboxylic acid

C11H12F3NO4S2 — CID 164642432

IUPAC(2S,5S)-5-methyl-1-[5-(trifluoromethyl)thiophen-2-yl]sulfonylpyrrolidine-2-carboxylic acid
SMILESC[C@H]1CC[C@@H](C(=O)O)N1S(=O)(=O)c1ccc(C(F)(F)F)s1
InChIInChI=1S/C11H12F3NO4S2/c1-6-2-3-7(10(16)17)15(6)21(18,19)9-5-4-8(20-9)11(12,13)14/h4-7H,2-3H2,1H3,(H,16,17)/t6-,7-/m0/s1
InChIKeyIOKSITURASLWSP-BQBZGAKWSA-N
MW343.35 g/mol
LogP2.39
Rot. Bonds3

About (2S,5S)-5-methyl-1-[5-(trifluoromethyl)thiophen-2-yl]sulfonylpyrrolidine-2-carboxylic acid

(2S,5S)-5-methyl-1-[5-(trifluoromethyl)thiophen-2-yl]sulfonylpyrrolidine-2-carboxylic acid (PubChem CID 164642432) has the molecular formula C11H12F3NO4S2 and a molecular weight of 343.35 g/mol. Its IUPAC name is (2S,5S)-5-methyl-1-[5-(trifluoromethyl)thiophen-2-yl]sulfonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5S)-5-methyl-1-[5-(trifluoromethyl)thiophen-2-yl]sulfonylpyrrolidine-2-carboxylic acid
PubChem CID164642432
Molecular FormulaC11H12F3NO4S2
Molecular Weight343.35 g/mol
Exact Mass343.02
IUPAC Name(2S,5S)-5-methyl-1-[5-(trifluoromethyl)thiophen-2-yl]sulfonylpyrrolidine-2-carboxylic acid
SMILESC[C@H]1CC[C@@H](C(=O)O)N1S(=O)(=O)c1ccc(C(F)(F)F)s1
InChIInChI=1S/C11H12F3NO4S2/c1-6-2-3-7(10(16)17)15(6)21(18,19)9-5-4-8(20-9)11(12,13)14/h4-7H,2-3H2,1H3,(H,16,17)/t6-,7-/m0/s1
InChIKeyIOKSITURASLWSP-BQBZGAKWSA-N
XLogP2.39
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,5S)-5-methyl-1-[5-(trifluoromethyl)thiophen-2-yl]sulfonylpyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-methyl-1-[5-(trifluoromethyl)thiophen-2-yl]sulfonylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,5S)-5-methyl-1-[5-(trifluoromethyl)thiophen-2-yl]sulfonylpyrrolidine-2-carboxylic acid (CID 164642432) is (2S,5S)-5-methyl-1-[5-(trifluoromethyl)thiophen-2-yl]sulfonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,5S)-5-methyl-1-[5-(trifluoromethyl)thiophen-2-yl]sulfonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,5S)-5-methyl-1-[5-(trifluoromethyl)thiophen-2-yl]sulfonylpyrrolidine-2-carboxylic acid is C[C@H]1CC[C@@H](C(=O)O)N1S(=O)(=O)c1ccc(C(F)(F)F)s1.
What is the InChIKey of (2S,5S)-5-methyl-1-[5-(trifluoromethyl)thiophen-2-yl]sulfonylpyrrolidine-2-carboxylic acid?
The InChIKey is IOKSITURASLWSP-BQBZGAKWSA-N. The full InChI is InChI=1S/C11H12F3NO4S2/c1-6-2-3-7(10(16)17)15(6)21(18,19)9-5-4-8(20-9)11(12,13)14/h4-7H,2-3H2,1H3,(H,16,17)/t6-,7-/m0/s1.
What are the key properties of (2S,5S)-5-methyl-1-[5-(trifluoromethyl)thiophen-2-yl]sulfonylpyrrolidine-2-carboxylic acid?
(2S,5S)-5-methyl-1-[5-(trifluoromethyl)thiophen-2-yl]sulfonylpyrrolidine-2-carboxylic acid has a molecular weight of 343.35 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-5-methyl-1-[5-(trifluoromethyl)thiophen-2-yl]sulfonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 164642432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).