4-(methylsulfonylmethyl)-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxylic acid

C10H14F3NO5S — CID 167720232

IUPAC4-(methylsulfonylmethyl)-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxylic acid
SMILESCS(=O)(=O)CC1(C(=O)O)CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C10H14F3NO5S/c1-20(18,19)6-9(8(16)17)2-4-14(5-3-9)7(15)10(11,12)13/h2-6H2,1H3,(H,16,17)
InChIKeyWWEKJPILFMCHSI-UHFFFAOYSA-N
MW317.29 g/mol
LogP0.29
Rot. Bonds3

About 4-(methylsulfonylmethyl)-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxylic acid

4-(methylsulfonylmethyl)-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxylic acid (PubChem CID 167720232) has the molecular formula C10H14F3NO5S and a molecular weight of 317.29 g/mol. Its IUPAC name is 4-(methylsulfonylmethyl)-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-(methylsulfonylmethyl)-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxylic acid
PubChem CID167720232
Molecular FormulaC10H14F3NO5S
Molecular Weight317.29 g/mol
Exact Mass317.05
IUPAC Name4-(methylsulfonylmethyl)-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxylic acid
SMILESCS(=O)(=O)CC1(C(=O)O)CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C10H14F3NO5S/c1-20(18,19)6-9(8(16)17)2-4-14(5-3-9)7(15)10(11,12)13/h2-6H2,1H3,(H,16,17)
InChIKeyWWEKJPILFMCHSI-UHFFFAOYSA-N
XLogP0.29
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.29
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(methylsulfonylmethyl)-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxylic acid?
The IUPAC name of 4-(methylsulfonylmethyl)-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxylic acid (CID 167720232) is 4-(methylsulfonylmethyl)-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 4-(methylsulfonylmethyl)-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxylic acid?
The canonical SMILES for 4-(methylsulfonylmethyl)-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxylic acid is CS(=O)(=O)CC1(C(=O)O)CCN(C(=O)C(F)(F)F)CC1.
What is the InChIKey of 4-(methylsulfonylmethyl)-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxylic acid?
The InChIKey is WWEKJPILFMCHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3NO5S/c1-20(18,19)6-9(8(16)17)2-4-14(5-3-9)7(15)10(11,12)13/h2-6H2,1H3,(H,16,17).
What are the key properties of 4-(methylsulfonylmethyl)-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxylic acid?
4-(methylsulfonylmethyl)-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxylic acid has a molecular weight of 317.29 g/mol, XLogP of 0.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylsulfonylmethyl)-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 167720232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).