1-(difluoromethylsulfonyl)pyrrolidine-3-carboxylic acid

C6H9F2NO4S — CID 63032872

IUPAC1-(difluoromethylsulfonyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(S(=O)(=O)C(F)F)C1
InChIInChI=1S/C6H9F2NO4S/c7-6(8)14(12,13)9-2-1-4(3-9)5(10)11/h4,6H,1-3H2,(H,10,11)
InChIKeyIXVXNHZRAKQDBW-UHFFFAOYSA-N
MW229.20 g/mol
LogP-0.05
Rot. Bonds3

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

1-(difluoromethylsulfonyl)pyrrolidine-3-carboxylic acid (PubChem CID 63032872) has the molecular formula C6H9F2NO4S and a molecular weight of 229.20 g/mol. Its IUPAC name is 1-(difluoromethylsulfonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(difluoromethylsulfonyl)pyrrolidine-3-carboxylic acid
PubChem CID63032872
Molecular FormulaC6H9F2NO4S
Molecular Weight229.20 g/mol
Exact Mass229.02
IUPAC Name1-(difluoromethylsulfonyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(S(=O)(=O)C(F)F)C1
InChIInChI=1S/C6H9F2NO4S/c7-6(8)14(12,13)9-2-1-4(3-9)5(10)11/h4,6H,1-3H2,(H,10,11)
InChIKeyIXVXNHZRAKQDBW-UHFFFAOYSA-N
XLogP-0.05
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.20
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-Methanesulfonylpyrrolidine-3-carboxylic acid
CID 21076148
1-(Fluorosulfonyl)pyrrolidine-3-carboxylic acid
CID 165690980
(3R,4R)-1-(2,2,2-trifluoroethylsulfonyl)pyrrolidine-3,4-dicarboxylic acid
CID 91471055
(3R)-1-(difluoromethylsulfonyl)pyrrolidine-3-carboxylic acid
CID 94917755
1-Propylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55226885
1-Trifluoromethanesulfonylpyrrolidine-3-carboxylic acid
CID 63032536
1-(Difluoromethylsulfonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63145711
3-Methyl-1-(trifluoromethylsulfonyl)pyrrolidine-3-carboxylic acid
CID 63145757
3-Ethyl-1-(trifluoromethylsulfonyl)pyrrolidine-3-carboxylic acid
CID 63149535
1-(Difluoromethylsulfonyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 63149661
1-Tert-butylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708177
1-Butylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708368

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethylsulfonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(difluoromethylsulfonyl)pyrrolidine-3-carboxylic acid (CID 63032872) is 1-(difluoromethylsulfonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(difluoromethylsulfonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(difluoromethylsulfonyl)pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(S(=O)(=O)C(F)F)C1.
What is the InChIKey of 1-(difluoromethylsulfonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is IXVXNHZRAKQDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F2NO4S/c7-6(8)14(12,13)9-2-1-4(3-9)5(10)11/h4,6H,1-3H2,(H,10,11).
What are the key properties of 1-(difluoromethylsulfonyl)pyrrolidine-3-carboxylic acid?
1-(difluoromethylsulfonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 229.20 g/mol, XLogP of -0.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethylsulfonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63032872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).