(2S,4R)-4-methylsulfonyloxy-2-(trifluoromethyl)piperidine-1-carboxylic acid

C8H12F3NO5S — CID 138696611

IUPAC(2S,4R)-4-methylsulfonyloxy-2-(trifluoromethyl)piperidine-1-carboxylic acid
SMILESCS(=O)(=O)O[C@@H]1CCN(C(=O)O)[C@H](C(F)(F)F)C1
InChIInChI=1S/C8H12F3NO5S/c1-18(15,16)17-5-2-3-12(7(13)14)6(4-5)8(9,10)11/h5-6H,2-4H2,1H3,(H,13,14)/t5-,6+/m1/s1
InChIKeyJRXLWLIFURHYQQ-RITPCOANSA-N
MW291.25 g/mol
LogP1.04
Rot. Bonds2

About (2S,4R)-4-methylsulfonyloxy-2-(trifluoromethyl)piperidine-1-carboxylic acid

(2S,4R)-4-methylsulfonyloxy-2-(trifluoromethyl)piperidine-1-carboxylic acid (PubChem CID 138696611) has the molecular formula C8H12F3NO5S and a molecular weight of 291.25 g/mol. Its IUPAC name is (2S,4R)-4-methylsulfonyloxy-2-(trifluoromethyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-methylsulfonyloxy-2-(trifluoromethyl)piperidine-1-carboxylic acid
PubChem CID138696611
Molecular FormulaC8H12F3NO5S
Molecular Weight291.25 g/mol
Exact Mass291.04
IUPAC Name(2S,4R)-4-methylsulfonyloxy-2-(trifluoromethyl)piperidine-1-carboxylic acid
SMILESCS(=O)(=O)O[C@@H]1CCN(C(=O)O)[C@H](C(F)(F)F)C1
InChIInChI=1S/C8H12F3NO5S/c1-18(15,16)17-5-2-3-12(7(13)14)6(4-5)8(9,10)11/h5-6H,2-4H2,1H3,(H,13,14)/t5-,6+/m1/s1
InChIKeyJRXLWLIFURHYQQ-RITPCOANSA-N
XLogP1.04
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.25
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-methylsulfonyloxy-2-(trifluoromethyl)piperidine-1-carboxylic acid?
The IUPAC name of (2S,4R)-4-methylsulfonyloxy-2-(trifluoromethyl)piperidine-1-carboxylic acid (CID 138696611) is (2S,4R)-4-methylsulfonyloxy-2-(trifluoromethyl)piperidine-1-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-methylsulfonyloxy-2-(trifluoromethyl)piperidine-1-carboxylic acid?
The canonical SMILES for (2S,4R)-4-methylsulfonyloxy-2-(trifluoromethyl)piperidine-1-carboxylic acid is CS(=O)(=O)O[C@@H]1CCN(C(=O)O)[C@H](C(F)(F)F)C1.
What is the InChIKey of (2S,4R)-4-methylsulfonyloxy-2-(trifluoromethyl)piperidine-1-carboxylic acid?
The InChIKey is JRXLWLIFURHYQQ-RITPCOANSA-N. The full InChI is InChI=1S/C8H12F3NO5S/c1-18(15,16)17-5-2-3-12(7(13)14)6(4-5)8(9,10)11/h5-6H,2-4H2,1H3,(H,13,14)/t5-,6+/m1/s1.
What are the key properties of (2S,4R)-4-methylsulfonyloxy-2-(trifluoromethyl)piperidine-1-carboxylic acid?
(2S,4R)-4-methylsulfonyloxy-2-(trifluoromethyl)piperidine-1-carboxylic acid has a molecular weight of 291.25 g/mol, XLogP of 1.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-methylsulfonyloxy-2-(trifluoromethyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 138696611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).