1-(trifluoromethylsulfonyl)pyrrolidine-3-carboxylic acid

C6H8F3NO4S — CID 63032536

IUPAC1-(trifluoromethylsulfonyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(S(=O)(=O)C(F)(F)F)C1
InChIInChI=1S/C6H8F3NO4S/c7-6(8,9)15(13,14)10-2-1-4(3-10)5(11)12/h4H,1-3H2,(H,11,12)
InChIKeyNCGZEMOXONKDIA-UHFFFAOYSA-N
MW247.19 g/mol
LogP0.24
Rot. Bonds2

About 1-(trifluoromethylsulfonyl)pyrrolidine-3-carboxylic acid

1-(trifluoromethylsulfonyl)pyrrolidine-3-carboxylic acid (PubChem CID 63032536) has the molecular formula C6H8F3NO4S and a molecular weight of 247.19 g/mol. Its IUPAC name is 1-(trifluoromethylsulfonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(trifluoromethylsulfonyl)pyrrolidine-3-carboxylic acid
PubChem CID63032536
Molecular FormulaC6H8F3NO4S
Molecular Weight247.19 g/mol
Exact Mass247.01
IUPAC Name1-(trifluoromethylsulfonyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(S(=O)(=O)C(F)(F)F)C1
InChIInChI=1S/C6H8F3NO4S/c7-6(8,9)15(13,14)10-2-1-4(3-10)5(11)12/h4H,1-3H2,(H,11,12)
InChIKeyNCGZEMOXONKDIA-UHFFFAOYSA-N
XLogP0.24
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 ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(trifluoromethylsulfonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(trifluoromethylsulfonyl)pyrrolidine-3-carboxylic acid (CID 63032536) is 1-(trifluoromethylsulfonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(trifluoromethylsulfonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(trifluoromethylsulfonyl)pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(S(=O)(=O)C(F)(F)F)C1.
What is the InChIKey of 1-(trifluoromethylsulfonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is NCGZEMOXONKDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3NO4S/c7-6(8,9)15(13,14)10-2-1-4(3-10)5(11)12/h4H,1-3H2,(H,11,12).
What are the key properties of 1-(trifluoromethylsulfonyl)pyrrolidine-3-carboxylic acid?
1-(trifluoromethylsulfonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 247.19 g/mol, XLogP of 0.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trifluoromethylsulfonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63032536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).