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

C8H12F3NO4S — CID 63123722

IUPAC4-methyl-1-(trifluoromethylsulfonyl)piperidine-4-carboxylic acid
SMILESCC1(C(=O)O)CCN(S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C8H12F3NO4S/c1-7(6(13)14)2-4-12(5-3-7)17(15,16)8(9,10)11/h2-5H2,1H3,(H,13,14)
InChIKeyKDYZHIGYWPKJFN-UHFFFAOYSA-N
MW275.25 g/mol
LogP1.02
Rot. Bonds2

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

4-methyl-1-(trifluoromethylsulfonyl)piperidine-4-carboxylic acid (PubChem CID 63123722) has the molecular formula C8H12F3NO4S and a molecular weight of 275.25 g/mol. Its IUPAC name is 4-methyl-1-(trifluoromethylsulfonyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-(trifluoromethylsulfonyl)piperidine-4-carboxylic acid
PubChem CID63123722
Molecular FormulaC8H12F3NO4S
Molecular Weight275.25 g/mol
Exact Mass275.04
IUPAC Name4-methyl-1-(trifluoromethylsulfonyl)piperidine-4-carboxylic acid
SMILESCC1(C(=O)O)CCN(S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C8H12F3NO4S/c1-7(6(13)14)2-4-12(5-3-7)17(15,16)8(9,10)11/h2-5H2,1H3,(H,13,14)
InChIKeyKDYZHIGYWPKJFN-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-4-carboxylic acid?
The IUPAC name of 4-methyl-1-(trifluoromethylsulfonyl)piperidine-4-carboxylic acid (CID 63123722) is 4-methyl-1-(trifluoromethylsulfonyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 4-methyl-1-(trifluoromethylsulfonyl)piperidine-4-carboxylic acid?
The canonical SMILES for 4-methyl-1-(trifluoromethylsulfonyl)piperidine-4-carboxylic acid is CC1(C(=O)O)CCN(S(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of 4-methyl-1-(trifluoromethylsulfonyl)piperidine-4-carboxylic acid?
The InChIKey is KDYZHIGYWPKJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO4S/c1-7(6(13)14)2-4-12(5-3-7)17(15,16)8(9,10)11/h2-5H2,1H3,(H,13,14).
What are the key properties of 4-methyl-1-(trifluoromethylsulfonyl)piperidine-4-carboxylic acid?
4-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 4-methyl-1-(trifluoromethylsulfonyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 63123722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).