1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-3-carboxylic acid

C9H14F3NO4S — CID 83068475

IUPAC1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(S(=O)(=O)CCCC(F)(F)F)C1
InChIInChI=1S/C9H14F3NO4S/c10-9(11,12)3-1-5-18(16,17)13-4-2-7(6-13)8(14)15/h7H,1-6H2,(H,14,15)
InChIKeyVJDZKRWNIKPKEQ-UHFFFAOYSA-N
MW289.28 g/mol
LogP1.07
Rot. Bonds5

About 1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-3-carboxylic acid

1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-3-carboxylic acid (PubChem CID 83068475) has the molecular formula C9H14F3NO4S and a molecular weight of 289.28 g/mol. Its IUPAC name is 1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-3-carboxylic acid
PubChem CID83068475
Molecular FormulaC9H14F3NO4S
Molecular Weight289.28 g/mol
Exact Mass289.06
IUPAC Name1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(S(=O)(=O)CCCC(F)(F)F)C1
InChIInChI=1S/C9H14F3NO4S/c10-9(11,12)3-1-5-18(16,17)13-4-2-7(6-13)8(14)15/h7H,1-6H2,(H,14,15)
InChIKeyVJDZKRWNIKPKEQ-UHFFFAOYSA-N
XLogP1.07
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(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
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
1-Butylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708368

Frequently Asked Questions

What is the IUPAC name of 1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-3-carboxylic acid (CID 83068475) is 1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(S(=O)(=O)CCCC(F)(F)F)C1.
What is the InChIKey of 1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is VJDZKRWNIKPKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO4S/c10-9(11,12)3-1-5-18(16,17)13-4-2-7(6-13)8(14)15/h7H,1-6H2,(H,14,15).
What are the key properties of 1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-3-carboxylic acid?
1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 289.28 g/mol, XLogP of 1.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 83068475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).