(2S)-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylic acid

C6H8F3NO4S — CID 61138110

IUPAC(2S)-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H8F3NO4S/c7-6(8,9)15(13,14)10-3-1-2-4(10)5(11)12/h4H,1-3H2,(H,11,12)/t4-/m0/s1
InChIKeyXKNCGXJVPKKIIH-BYPYZUCNSA-N
MW247.19 g/mol
LogP0.38
Rot. Bonds2

About (2S)-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylic acid

(2S)-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylic acid (PubChem CID 61138110) has the molecular formula C6H8F3NO4S and a molecular weight of 247.19 g/mol. Its IUPAC name is (2S)-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylic acid
PubChem CID61138110
Molecular FormulaC6H8F3NO4S
Molecular Weight247.19 g/mol
Exact Mass247.01
IUPAC Name(2S)-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H8F3NO4S/c7-6(8,9)15(13,14)10-3-1-2-4(10)5(11)12/h4H,1-3H2,(H,11,12)/t4-/m0/s1
InChIKeyXKNCGXJVPKKIIH-BYPYZUCNSA-N
XLogP0.38
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.19
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-1-(trifluoromethylsulfonyl)pyrrolidine-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)-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylic acid (CID 61138110) is (2S)-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1S(=O)(=O)C(F)(F)F.
What is the InChIKey of (2S)-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is XKNCGXJVPKKIIH-BYPYZUCNSA-N. The full InChI is InChI=1S/C6H8F3NO4S/c7-6(8,9)15(13,14)10-3-1-2-4(10)5(11)12/h4H,1-3H2,(H,11,12)/t4-/m0/s1.
What are the key properties of (2S)-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylic acid?
(2S)-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 247.19 g/mol, XLogP of 0.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 61138110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).