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

C7H10F3NO4S — CID 63145757

IUPAC3-methyl-1-(trifluoromethylsulfonyl)pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(S(=O)(=O)C(F)(F)F)C1
InChIInChI=1S/C7H10F3NO4S/c1-6(5(12)13)2-3-11(4-6)16(14,15)7(8,9)10/h2-4H2,1H3,(H,12,13)
InChIKeyXBAQJWYWXIMAGB-UHFFFAOYSA-N
MW261.22 g/mol
LogP0.63
Rot. Bonds2

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

3-methyl-1-(trifluoromethylsulfonyl)pyrrolidine-3-carboxylic acid (PubChem CID 63145757) has the molecular formula C7H10F3NO4S and a molecular weight of 261.22 g/mol. Its IUPAC name is 3-methyl-1-(trifluoromethylsulfonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-(trifluoromethylsulfonyl)pyrrolidine-3-carboxylic acid
PubChem CID63145757
Molecular FormulaC7H10F3NO4S
Molecular Weight261.22 g/mol
Exact Mass261.03
IUPAC Name3-methyl-1-(trifluoromethylsulfonyl)pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(S(=O)(=O)C(F)(F)F)C1
InChIInChI=1S/C7H10F3NO4S/c1-6(5(12)13)2-3-11(4-6)16(14,15)7(8,9)10/h2-4H2,1H3,(H,12,13)
InChIKeyXBAQJWYWXIMAGB-UHFFFAOYSA-N
XLogP0.63
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 ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-Methanesulfonylpyrrolidine-3-carboxylic acid
CID 21076148
(3R)-1-(difluoromethylsulfonyl)pyrrolidine-3-carboxylic acid
CID 94917755
1-(Dimethylsulfamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55226879
1-Propylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55226885
1-(2-Methoxyethylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55227062
1-Trifluoromethanesulfonylpyrrolidine-3-carboxylic acid
CID 63032536
1-Difluoromethanesulfonylpyrrolidine-3-carboxylic acid
CID 63032872
1-(Difluoromethylsulfonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63145711
1-(Difluoromethylsulfonyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63149328
3-Ethyl-1-(trifluoromethylsulfonyl)pyrrolidine-3-carboxylic acid
CID 63149535
1-(Difluoromethylsulfonyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 63149661
3-Propyl-1-(trifluoromethylsulfonyl)pyrrolidine-3-carboxylic acid
CID 63149678

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(trifluoromethylsulfonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-(trifluoromethylsulfonyl)pyrrolidine-3-carboxylic acid (CID 63145757) is 3-methyl-1-(trifluoromethylsulfonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-(trifluoromethylsulfonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-(trifluoromethylsulfonyl)pyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(S(=O)(=O)C(F)(F)F)C1.
What is the InChIKey of 3-methyl-1-(trifluoromethylsulfonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is XBAQJWYWXIMAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3NO4S/c1-6(5(12)13)2-3-11(4-6)16(14,15)7(8,9)10/h2-4H2,1H3,(H,12,13).
What are the key properties of 3-methyl-1-(trifluoromethylsulfonyl)pyrrolidine-3-carboxylic acid?
3-methyl-1-(trifluoromethylsulfonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 261.22 g/mol, XLogP of 0.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(trifluoromethylsulfonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63145757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).