(2S,3R)-1-tert-butylsulfonyl-2-(trifluoromethyl)piperidine-3-carboxylic acid

C11H18F3NO4S — CID 138979823

IUPAC(2S,3R)-1-tert-butylsulfonyl-2-(trifluoromethyl)piperidine-3-carboxylic acid
SMILESCC(C)(C)S(=O)(=O)N1CCC[C@@H](C(=O)O)[C@H]1C(F)(F)F
InChIInChI=1S/C11H18F3NO4S/c1-10(2,3)20(18,19)15-6-4-5-7(9(16)17)8(15)11(12,13)14/h7-8H,4-6H2,1-3H3,(H,16,17)/t7-,8+/m1/s1
InChIKeyWYRJRWUKAQJTQG-SFYZADRCSA-N
MW317.33 g/mol
LogP1.84
Rot. Bonds2

About (2S,3R)-1-tert-butylsulfonyl-2-(trifluoromethyl)piperidine-3-carboxylic acid

(2S,3R)-1-tert-butylsulfonyl-2-(trifluoromethyl)piperidine-3-carboxylic acid (PubChem CID 138979823) has the molecular formula C11H18F3NO4S and a molecular weight of 317.33 g/mol. Its IUPAC name is (2S,3R)-1-tert-butylsulfonyl-2-(trifluoromethyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-1-tert-butylsulfonyl-2-(trifluoromethyl)piperidine-3-carboxylic acid
PubChem CID138979823
Molecular FormulaC11H18F3NO4S
Molecular Weight317.33 g/mol
Exact Mass317.09
IUPAC Name(2S,3R)-1-tert-butylsulfonyl-2-(trifluoromethyl)piperidine-3-carboxylic acid
SMILESCC(C)(C)S(=O)(=O)N1CCC[C@@H](C(=O)O)[C@H]1C(F)(F)F
InChIInChI=1S/C11H18F3NO4S/c1-10(2,3)20(18,19)15-6-4-5-7(9(16)17)8(15)11(12,13)14/h7-8H,4-6H2,1-3H3,(H,16,17)/t7-,8+/m1/s1
InChIKeyWYRJRWUKAQJTQG-SFYZADRCSA-N
XLogP1.84
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.33
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-Trifluoromethanesulfonylpiperidine-3-carboxylic acid
CID 43361305
1-(1,1,2,2,3,3-Hexafluoro-3-sulfopropyl)sulfonylpiperidine-3-carboxylic acid
CID 89032178
(2S)-1-tert-butylsulfonyl-2-(trifluoromethyl)piperidine-4-carboxylic acid
CID 163295587
1-(Difluoromethylsulfonyl)-5-methylpiperidine-3-carboxylic acid
CID 176957026
1-(Propane-1-sulfonyl)piperidine-3-carboxylic acid
CID 4047206
(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
1-(Difluoromethylsulfonyl)-3-ethylpiperidine-3-carboxylic acid
CID 55165693
1-(Difluoromethylsulfonyl)-3-propylpiperidine-3-carboxylic acid
CID 55166462
1-[Propyl(2,2,2-trifluoroethyl)sulfamoyl]piperidine-3-carboxylic acid
CID 60950210
1-[Propan-2-yl(2,2,2-trifluoroethyl)sulfamoyl]piperidine-3-carboxylic acid
CID 60951441

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-tert-butylsulfonyl-2-(trifluoromethyl)piperidine-3-carboxylic acid?
The IUPAC name of (2S,3R)-1-tert-butylsulfonyl-2-(trifluoromethyl)piperidine-3-carboxylic acid (CID 138979823) is (2S,3R)-1-tert-butylsulfonyl-2-(trifluoromethyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (2S,3R)-1-tert-butylsulfonyl-2-(trifluoromethyl)piperidine-3-carboxylic acid?
The canonical SMILES for (2S,3R)-1-tert-butylsulfonyl-2-(trifluoromethyl)piperidine-3-carboxylic acid is CC(C)(C)S(=O)(=O)N1CCC[C@@H](C(=O)O)[C@H]1C(F)(F)F.
What is the InChIKey of (2S,3R)-1-tert-butylsulfonyl-2-(trifluoromethyl)piperidine-3-carboxylic acid?
The InChIKey is WYRJRWUKAQJTQG-SFYZADRCSA-N. The full InChI is InChI=1S/C11H18F3NO4S/c1-10(2,3)20(18,19)15-6-4-5-7(9(16)17)8(15)11(12,13)14/h7-8H,4-6H2,1-3H3,(H,16,17)/t7-,8+/m1/s1.
What are the key properties of (2S,3R)-1-tert-butylsulfonyl-2-(trifluoromethyl)piperidine-3-carboxylic acid?
(2S,3R)-1-tert-butylsulfonyl-2-(trifluoromethyl)piperidine-3-carboxylic acid has a molecular weight of 317.33 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-tert-butylsulfonyl-2-(trifluoromethyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 138979823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).