4-methyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-4-carboxylic acid

C11H18F3NO4S — CID 83068692

IUPAC4-methyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-4-carboxylic acid
SMILESCC1(C(=O)O)CCN(S(=O)(=O)CCCC(F)(F)F)CC1
InChIInChI=1S/C11H18F3NO4S/c1-10(9(16)17)4-6-15(7-5-10)20(18,19)8-2-3-11(12,13)14/h2-8H2,1H3,(H,16,17)
InChIKeySVEJLQYWSRJGKF-UHFFFAOYSA-N
MW317.33 g/mol
LogP1.85
Rot. Bonds5

About 4-methyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-4-carboxylic acid

4-methyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-4-carboxylic acid (PubChem CID 83068692) has the molecular formula C11H18F3NO4S and a molecular weight of 317.33 g/mol. Its IUPAC name is 4-methyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-4-carboxylic acid
PubChem CID83068692
Molecular FormulaC11H18F3NO4S
Molecular Weight317.33 g/mol
Exact Mass317.09
IUPAC Name4-methyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-4-carboxylic acid
SMILESCC1(C(=O)O)CCN(S(=O)(=O)CCCC(F)(F)F)CC1
InChIInChI=1S/C11H18F3NO4S/c1-10(9(16)17)4-6-15(7-5-10)20(18,19)8-2-3-11(12,13)14/h2-8H2,1H3,(H,16,17)
InChIKeySVEJLQYWSRJGKF-UHFFFAOYSA-N
XLogP1.85
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 ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-methyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-4-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-(Ethanesulfonyl)piperidine-4-carboxylic acid
CID 4962812
1-(Propane-1-sulfonyl)piperidine-4-carboxylic acid
CID 4047204
1-(Butane-1-sulfonyl)piperidine-4-carboxylic acid
CID 16228565
Sodium 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylic acid
CID 58527730
1-(1,1,2,2,3,3-Hexafluoropropylsulfonyl)piperidine-4-carboxylic acid
CID 58527731
1-(1,1,2,2,3,3-Hexafluoro-3-sulfopropyl)sulfonylpiperidine-4-carboxylic acid
CID 88875288
3-(4-Carboxypiperidin-1-yl)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
CID 141650531
1-Difluoromethanesulfonylpiperidine-4-carboxylic acid
CID 28606741
4-[3-(Trifluoromethyl)piperidin-1-yl]sulfonylbutanoic acid
CID 54936614
1-(Difluoromethylsulfonyl)-4-ethylpiperidine-4-carboxylic acid
CID 55176418
4-Propyl-1-(trifluoromethylsulfonyl)piperidine-4-carboxylic acid
CID 55176612
4-Methyl-1-(trifluoromethylsulfonyl)piperidine-4-carboxylic acid
CID 63123722

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-4-carboxylic acid?
The IUPAC name of 4-methyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-4-carboxylic acid (CID 83068692) is 4-methyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 4-methyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-4-carboxylic acid?
The canonical SMILES for 4-methyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-4-carboxylic acid is CC1(C(=O)O)CCN(S(=O)(=O)CCCC(F)(F)F)CC1.
What is the InChIKey of 4-methyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-4-carboxylic acid?
The InChIKey is SVEJLQYWSRJGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO4S/c1-10(9(16)17)4-6-15(7-5-10)20(18,19)8-2-3-11(12,13)14/h2-8H2,1H3,(H,16,17).
What are the key properties of 4-methyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-4-carboxylic acid?
4-methyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-4-carboxylic acid has a molecular weight of 317.33 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 83068692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).