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

C8H12F3NO4S — CID 114422098

IUPAC4-methyl-1-(trifluoromethylsulfonyl)piperidine-2-carboxylic acid
SMILESCC1CCN(S(=O)(=O)C(F)(F)F)C(C(=O)O)C1
InChIInChI=1S/C8H12F3NO4S/c1-5-2-3-12(6(4-5)7(13)14)17(15,16)8(9,10)11/h5-6H,2-4H2,1H3,(H,13,14)
InChIKeyRLMUBNXTXFFREF-UHFFFAOYSA-N
MW275.25 g/mol
LogP1.02
Rot. Bonds2

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

4-methyl-1-(trifluoromethylsulfonyl)piperidine-2-carboxylic acid (PubChem CID 114422098) has the molecular formula C8H12F3NO4S and a molecular weight of 275.25 g/mol. Its IUPAC name is 4-methyl-1-(trifluoromethylsulfonyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-(trifluoromethylsulfonyl)piperidine-2-carboxylic acid
PubChem CID114422098
Molecular FormulaC8H12F3NO4S
Molecular Weight275.25 g/mol
Exact Mass275.04
IUPAC Name4-methyl-1-(trifluoromethylsulfonyl)piperidine-2-carboxylic acid
SMILESCC1CCN(S(=O)(=O)C(F)(F)F)C(C(=O)O)C1
InChIInChI=1S/C8H12F3NO4S/c1-5-2-3-12(6(4-5)7(13)14)17(15,16)8(9,10)11/h5-6H,2-4H2,1H3,(H,13,14)
InChIKeyRLMUBNXTXFFREF-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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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(trifluoromethylsulfonyl)piperidine-2-carboxylic acid?
The IUPAC name of 4-methyl-1-(trifluoromethylsulfonyl)piperidine-2-carboxylic acid (CID 114422098) is 4-methyl-1-(trifluoromethylsulfonyl)piperidine-2-carboxylic acid.
What is the SMILES notation for 4-methyl-1-(trifluoromethylsulfonyl)piperidine-2-carboxylic acid?
The canonical SMILES for 4-methyl-1-(trifluoromethylsulfonyl)piperidine-2-carboxylic acid is CC1CCN(S(=O)(=O)C(F)(F)F)C(C(=O)O)C1.
What is the InChIKey of 4-methyl-1-(trifluoromethylsulfonyl)piperidine-2-carboxylic acid?
The InChIKey is RLMUBNXTXFFREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO4S/c1-5-2-3-12(6(4-5)7(13)14)17(15,16)8(9,10)11/h5-6H,2-4H2,1H3,(H,13,14).
What are the key properties of 4-methyl-1-(trifluoromethylsulfonyl)piperidine-2-carboxylic acid?
4-methyl-1-(trifluoromethylsulfonyl)piperidine-2-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 4-methyl-1-(trifluoromethylsulfonyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 114422098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).