1-(difluoromethylsulfonyl)-4-methylpyrrolidine-3-carboxylic acid

C7H11F2NO4S — CID 63721398

IUPAC1-(difluoromethylsulfonyl)-4-methylpyrrolidine-3-carboxylic acid
SMILESCC1CN(S(=O)(=O)C(F)F)CC1C(=O)O
InChIInChI=1S/C7H11F2NO4S/c1-4-2-10(3-5(4)6(11)12)15(13,14)7(8)9/h4-5,7H,2-3H2,1H3,(H,11,12)
InChIKeyFGUYEKIHSNXMQQ-UHFFFAOYSA-N
MW243.23 g/mol
LogP0.19
Rot. Bonds3

About 1-(difluoromethylsulfonyl)-4-methylpyrrolidine-3-carboxylic acid

1-(difluoromethylsulfonyl)-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 63721398) has the molecular formula C7H11F2NO4S and a molecular weight of 243.23 g/mol. Its IUPAC name is 1-(difluoromethylsulfonyl)-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(difluoromethylsulfonyl)-4-methylpyrrolidine-3-carboxylic acid
PubChem CID63721398
Molecular FormulaC7H11F2NO4S
Molecular Weight243.23 g/mol
Exact Mass243.04
IUPAC Name1-(difluoromethylsulfonyl)-4-methylpyrrolidine-3-carboxylic acid
SMILESCC1CN(S(=O)(=O)C(F)F)CC1C(=O)O
InChIInChI=1S/C7H11F2NO4S/c1-4-2-10(3-5(4)6(11)12)15(13,14)7(8)9/h4-5,7H,2-3H2,1H3,(H,11,12)
InChIKeyFGUYEKIHSNXMQQ-UHFFFAOYSA-N
XLogP0.19
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.23
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-Methanesulfonylpyrrolidine-3-carboxylic acid
CID 21076148
(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-Difluoromethanesulfonylpyrrolidine-3-carboxylic acid
CID 63032872
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)-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(difluoromethylsulfonyl)-4-methylpyrrolidine-3-carboxylic acid (CID 63721398) is 1-(difluoromethylsulfonyl)-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(difluoromethylsulfonyl)-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(difluoromethylsulfonyl)-4-methylpyrrolidine-3-carboxylic acid is CC1CN(S(=O)(=O)C(F)F)CC1C(=O)O.
What is the InChIKey of 1-(difluoromethylsulfonyl)-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is FGUYEKIHSNXMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F2NO4S/c1-4-2-10(3-5(4)6(11)12)15(13,14)7(8)9/h4-5,7H,2-3H2,1H3,(H,11,12).
What are the key properties of 1-(difluoromethylsulfonyl)-4-methylpyrrolidine-3-carboxylic acid?
1-(difluoromethylsulfonyl)-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 243.23 g/mol, XLogP of 0.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethylsulfonyl)-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63721398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).