2-methyl-1-(trifluoromethylsulfonyl)piperidine-4-carboxylic acid

C8H12F3NO4S — CID 106742465

IUPAC2-methyl-1-(trifluoromethylsulfonyl)piperidine-4-carboxylic acid
SMILESCC1CC(C(=O)O)CCN1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H12F3NO4S/c1-5-4-6(7(13)14)2-3-12(5)17(15,16)8(9,10)11/h5-6H,2-4H2,1H3,(H,13,14)
InChIKeyDXFFBIGJXRSIEE-UHFFFAOYSA-N
MW275.25 g/mol
LogP1.02
Rot. Bonds2

About 2-methyl-1-(trifluoromethylsulfonyl)piperidine-4-carboxylic acid

2-methyl-1-(trifluoromethylsulfonyl)piperidine-4-carboxylic acid (PubChem CID 106742465) has the molecular formula C8H12F3NO4S and a molecular weight of 275.25 g/mol. Its IUPAC name is 2-methyl-1-(trifluoromethylsulfonyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-(trifluoromethylsulfonyl)piperidine-4-carboxylic acid
PubChem CID106742465
Molecular FormulaC8H12F3NO4S
Molecular Weight275.25 g/mol
Exact Mass275.04
IUPAC Name2-methyl-1-(trifluoromethylsulfonyl)piperidine-4-carboxylic acid
SMILESCC1CC(C(=O)O)CCN1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H12F3NO4S/c1-5-4-6(7(13)14)2-3-12(5)17(15,16)8(9,10)11/h5-6H,2-4H2,1H3,(H,13,14)
InChIKeyDXFFBIGJXRSIEE-UHFFFAOYSA-N
XLogP1.02
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.25
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3R)-1-tert-butylsulfonyl-2-(trifluoromethyl)piperidine-3-carboxylic acid
CID 138979823
1-Trifluoromethanesulfonylpiperidine-4-carboxylic acid
CID 21747792
1-(1,1,2,2,3,3-Hexafluoro-3-sulfopropyl)sulfonyl-2,6-dimethylpiperidine-4-carboxylic acid
CID 57641972
1-(1,1,2,2,3,3-Hexafluoropropylsulfonyl)piperidine-4-carboxylic acid
CID 58527731
1-Methyl-2-(trifluoromethyl)piperidine-4-carboxylic acid
CID 83916793
(2S)-1-tert-butylsulfonyl-2-(trifluoromethyl)piperidine-4-carboxylic acid
CID 163295587
1-Difluoromethanesulfonylpiperidine-4-carboxylic acid
CID 28606741
1-(Difluoromethylsulfonyl)-4-ethylpiperidine-4-carboxylic acid
CID 55176418
4-Propyl-1-(trifluoromethylsulfonyl)piperidine-4-carboxylic acid
CID 55176612
1-[Propan-2-yl(2,2,2-trifluoroethyl)sulfamoyl]piperidine-4-carboxylic acid
CID 60951307
3-[1-(Trifluoromethylsulfonyl)piperidin-4-yl]propanoic acid
CID 62216133
3-[1-(Difluoromethylsulfonyl)piperidin-4-yl]propanoic acid
CID 62217676

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(trifluoromethylsulfonyl)piperidine-4-carboxylic acid?
The IUPAC name of 2-methyl-1-(trifluoromethylsulfonyl)piperidine-4-carboxylic acid (CID 106742465) is 2-methyl-1-(trifluoromethylsulfonyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 2-methyl-1-(trifluoromethylsulfonyl)piperidine-4-carboxylic acid?
The canonical SMILES for 2-methyl-1-(trifluoromethylsulfonyl)piperidine-4-carboxylic acid is CC1CC(C(=O)O)CCN1S(=O)(=O)C(F)(F)F.
What is the InChIKey of 2-methyl-1-(trifluoromethylsulfonyl)piperidine-4-carboxylic acid?
The InChIKey is DXFFBIGJXRSIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO4S/c1-5-4-6(7(13)14)2-3-12(5)17(15,16)8(9,10)11/h5-6H,2-4H2,1H3,(H,13,14).
What are the key properties of 2-methyl-1-(trifluoromethylsulfonyl)piperidine-4-carboxylic acid?
2-methyl-1-(trifluoromethylsulfonyl)piperidine-4-carboxylic acid has a molecular weight of 275.25 g/mol, XLogP of 1.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(trifluoromethylsulfonyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 106742465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).