1-(3-methylbutylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C11H18F3NO4S — CID 63858203

IUPAC1-(3-methylbutylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)CCS(=O)(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C11H18F3NO4S/c1-8(2)3-6-20(18,19)15-5-4-10(7-15,9(16)17)11(12,13)14/h8H,3-7H2,1-2H3,(H,16,17)
InChIKeySTXWASDOKSNBBX-UHFFFAOYSA-N
MW317.33 g/mol
LogP1.70
Rot. Bonds5

About 1-(3-methylbutylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(3-methylbutylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63858203) has the molecular formula C11H18F3NO4S and a molecular weight of 317.33 g/mol. Its IUPAC name is 1-(3-methylbutylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-methylbutylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63858203
Molecular FormulaC11H18F3NO4S
Molecular Weight317.33 g/mol
Exact Mass317.09
IUPAC Name1-(3-methylbutylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)CCS(=O)(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C11H18F3NO4S/c1-8(2)3-6-20(18,19)15-5-4-10(7-15,9(16)17)11(12,13)14/h8H,3-7H2,1-2H3,(H,16,17)
InChIKeySTXWASDOKSNBBX-UHFFFAOYSA-N
XLogP1.70
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.33
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(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-(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
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-(2-Methoxy-2-oxoethyl)sulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708359

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3-methylbutylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63858203) is 1-(3-methylbutylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-methylbutylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3-methylbutylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CC(C)CCS(=O)(=O)N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-(3-methylbutylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is STXWASDOKSNBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO4S/c1-8(2)3-6-20(18,19)15-5-4-10(7-15,9(16)17)11(12,13)14/h8H,3-7H2,1-2H3,(H,16,17).
What are the key properties of 1-(3-methylbutylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(3-methylbutylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 317.33 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63858203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).