3-methyl-1-(trifluoromethylsulfonyl)piperidine-3-carboxylic acid

C8H12F3NO4S — CID 63135954

IUPAC3-methyl-1-(trifluoromethylsulfonyl)piperidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCCN(S(=O)(=O)C(F)(F)F)C1
InChIInChI=1S/C8H12F3NO4S/c1-7(6(13)14)3-2-4-12(5-7)17(15,16)8(9,10)11/h2-5H2,1H3,(H,13,14)
InChIKeyIOGNXBKJFAEGME-UHFFFAOYSA-N
MW275.25 g/mol
LogP1.02
Rot. Bonds2

About 3-methyl-1-(trifluoromethylsulfonyl)piperidine-3-carboxylic acid

3-methyl-1-(trifluoromethylsulfonyl)piperidine-3-carboxylic acid (PubChem CID 63135954) has the molecular formula C8H12F3NO4S and a molecular weight of 275.25 g/mol. Its IUPAC name is 3-methyl-1-(trifluoromethylsulfonyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-(trifluoromethylsulfonyl)piperidine-3-carboxylic acid
PubChem CID63135954
Molecular FormulaC8H12F3NO4S
Molecular Weight275.25 g/mol
Exact Mass275.04
IUPAC Name3-methyl-1-(trifluoromethylsulfonyl)piperidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCCN(S(=O)(=O)C(F)(F)F)C1
InChIInChI=1S/C8H12F3NO4S/c1-7(6(13)14)3-2-4-12(5-7)17(15,16)8(9,10)11/h2-5H2,1H3,(H,13,14)
InChIKeyIOGNXBKJFAEGME-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

Analyze 3-methyl-1-(trifluoromethylsulfonyl)piperidine-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

(3S)-1-methanesulfonylpiperidine-3-carboxylic acid
CID 7174626
1-Methanesulfonylpiperidine-3-carboxylic acid
CID 3623812
1-Trifluoromethanesulfonylpiperidine-3-carboxylic acid
CID 43361305
(2S,3R)-1-tert-butylsulfonyl-2-(trifluoromethyl)piperidine-3-carboxylic acid
CID 138979823
1-(1,1,2,2,3,3-Hexafluoro-3-sulfopropyl)sulfonylpiperidine-3-carboxylic acid
CID 89032178
(1S,5R)-3-methylsulfonyl-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
CID 171633672
1-(Difluoromethylsulfonyl)-5-methylpiperidine-3-carboxylic acid
CID 176957026
(3R)-1-(difluoromethylsulfonyl)piperidine-3-carboxylic acid
CID 28606760
(3S)-1-(difluoromethylsulfonyl)piperidine-3-carboxylic acid
CID 28606764
1-Difluoromethanesulfonylpiperidine-3-carboxylic acid
CID 43200286
Ethyl 1-(trifluoromethylsulfonyl)piperidine-3-carboxylate
CID 43624273
1-(Difluoromethylsulfonyl)-3-ethylpiperidine-3-carboxylic acid
CID 55165693

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(trifluoromethylsulfonyl)piperidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-(trifluoromethylsulfonyl)piperidine-3-carboxylic acid (CID 63135954) is 3-methyl-1-(trifluoromethylsulfonyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-(trifluoromethylsulfonyl)piperidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-(trifluoromethylsulfonyl)piperidine-3-carboxylic acid is CC1(C(=O)O)CCCN(S(=O)(=O)C(F)(F)F)C1.
What is the InChIKey of 3-methyl-1-(trifluoromethylsulfonyl)piperidine-3-carboxylic acid?
The InChIKey is IOGNXBKJFAEGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO4S/c1-7(6(13)14)3-2-4-12(5-7)17(15,16)8(9,10)11/h2-5H2,1H3,(H,13,14).
What are the key properties of 3-methyl-1-(trifluoromethylsulfonyl)piperidine-3-carboxylic acid?
3-methyl-1-(trifluoromethylsulfonyl)piperidine-3-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 3-methyl-1-(trifluoromethylsulfonyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 63135954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).