1-methylsulfonyl-2-(trifluoromethyl)pyrrolidine-2-carboxylic acid

C7H10F3NO4S — CID 115266953

IUPAC1-methylsulfonyl-2-(trifluoromethyl)pyrrolidine-2-carboxylic acid
SMILESCS(=O)(=O)N1CCCC1(C(=O)O)C(F)(F)F
InChIInChI=1S/C7H10F3NO4S/c1-16(14,15)11-4-2-3-6(11,5(12)13)7(8,9)10/h2-4H2,1H3,(H,12,13)
InChIKeyJHPGBTSZVCDPFP-UHFFFAOYSA-N
MW261.22 g/mol
LogP0.43
Rot. Bonds2

About 1-methylsulfonyl-2-(trifluoromethyl)pyrrolidine-2-carboxylic acid

1-methylsulfonyl-2-(trifluoromethyl)pyrrolidine-2-carboxylic acid (PubChem CID 115266953) has the molecular formula C7H10F3NO4S and a molecular weight of 261.22 g/mol. Its IUPAC name is 1-methylsulfonyl-2-(trifluoromethyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-methylsulfonyl-2-(trifluoromethyl)pyrrolidine-2-carboxylic acid
PubChem CID115266953
Molecular FormulaC7H10F3NO4S
Molecular Weight261.22 g/mol
Exact Mass261.03
IUPAC Name1-methylsulfonyl-2-(trifluoromethyl)pyrrolidine-2-carboxylic acid
SMILESCS(=O)(=O)N1CCCC1(C(=O)O)C(F)(F)F
InChIInChI=1S/C7H10F3NO4S/c1-16(14,15)11-4-2-3-6(11,5(12)13)7(8,9)10/h2-4H2,1H3,(H,12,13)
InChIKeyJHPGBTSZVCDPFP-UHFFFAOYSA-N
XLogP0.43
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.22
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-2-(trifluoromethyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-methylsulfonyl-2-(trifluoromethyl)pyrrolidine-2-carboxylic acid (CID 115266953) is 1-methylsulfonyl-2-(trifluoromethyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-methylsulfonyl-2-(trifluoromethyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-methylsulfonyl-2-(trifluoromethyl)pyrrolidine-2-carboxylic acid is CS(=O)(=O)N1CCCC1(C(=O)O)C(F)(F)F.
What is the InChIKey of 1-methylsulfonyl-2-(trifluoromethyl)pyrrolidine-2-carboxylic acid?
The InChIKey is JHPGBTSZVCDPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3NO4S/c1-16(14,15)11-4-2-3-6(11,5(12)13)7(8,9)10/h2-4H2,1H3,(H,12,13).
What are the key properties of 1-methylsulfonyl-2-(trifluoromethyl)pyrrolidine-2-carboxylic acid?
1-methylsulfonyl-2-(trifluoromethyl)pyrrolidine-2-carboxylic acid has a molecular weight of 261.22 g/mol, XLogP of 0.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-2-(trifluoromethyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 115266953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).