(2S)-1-tert-butylsulfonyl-2-(trifluoromethyl)piperidine-4-carboxylic acid

C11H18F3NO4S — CID 163295587

IUPAC(2S)-1-tert-butylsulfonyl-2-(trifluoromethyl)piperidine-4-carboxylic acid
SMILESCC(C)(C)S(=O)(=O)N1CCC(C(=O)O)C[C@H]1C(F)(F)F
InChIInChI=1S/C11H18F3NO4S/c1-10(2,3)20(18,19)15-5-4-7(9(16)17)6-8(15)11(12,13)14/h7-8H,4-6H2,1-3H3,(H,16,17)/t7?,8-/m0/s1
InChIKeyHBCMHELYXGNRPI-MQWKRIRWSA-N
MW317.33 g/mol
LogP1.84
Rot. Bonds2

About (2S)-1-tert-butylsulfonyl-2-(trifluoromethyl)piperidine-4-carboxylic acid

(2S)-1-tert-butylsulfonyl-2-(trifluoromethyl)piperidine-4-carboxylic acid (PubChem CID 163295587) has the molecular formula C11H18F3NO4S and a molecular weight of 317.33 g/mol. Its IUPAC name is (2S)-1-tert-butylsulfonyl-2-(trifluoromethyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-tert-butylsulfonyl-2-(trifluoromethyl)piperidine-4-carboxylic acid
PubChem CID163295587
Molecular FormulaC11H18F3NO4S
Molecular Weight317.33 g/mol
Exact Mass317.09
IUPAC Name(2S)-1-tert-butylsulfonyl-2-(trifluoromethyl)piperidine-4-carboxylic acid
SMILESCC(C)(C)S(=O)(=O)N1CCC(C(=O)O)C[C@H]1C(F)(F)F
InChIInChI=1S/C11H18F3NO4S/c1-10(2,3)20(18,19)15-5-4-7(9(16)17)6-8(15)11(12,13)14/h7-8H,4-6H2,1-3H3,(H,16,17)/t7?,8-/m0/s1
InChIKeyHBCMHELYXGNRPI-MQWKRIRWSA-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

(2S,3R)-1-tert-butylsulfonyl-2-(trifluoromethyl)piperidine-3-carboxylic acid
CID 138979823
1-(1,1,2,2,3,3-Hexafluoro-3-sulfopropyl)sulfonyl-2,6-dimethylpiperidine-4-carboxylic acid
CID 57641972
1-(1,1,2,2,3,3-Hexafluoro-3-sulfopropyl)sulfonyl-2,2,6,6-tetramethylpiperidine-4-carboxylic acid
CID 57641988
Sodium 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylic acid
CID 58527730
1-(1,1,2,2,3,3-Hexafluoropropylsulfonyl)piperidine-4-carboxylic acid
CID 58527731
3-(4-Carboxypiperidin-1-yl)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
CID 141650531
4-Propyl-1-(trifluoromethylsulfonyl)piperidine-4-carboxylic acid
CID 55176612
1-[Propan-2-yl(2,2,2-trifluoroethyl)sulfamoyl]piperidine-4-carboxylic acid
CID 60951307
3-[1-(Trifluoromethylsulfonyl)piperidin-4-yl]propanoic acid
CID 62216133
2-[1-(Trifluoromethylsulfonyl)piperidin-3-yl]acetic acid
CID 62689060
2-[1-(Difluoromethylsulfonyl)piperidin-3-yl]acetic acid
CID 62690255
1-(Difluoromethylsulfonyl)-4-propylpiperidine-4-carboxylic acid
CID 63125514

Frequently Asked Questions

What is the IUPAC name of (2S)-1-tert-butylsulfonyl-2-(trifluoromethyl)piperidine-4-carboxylic acid?
The IUPAC name of (2S)-1-tert-butylsulfonyl-2-(trifluoromethyl)piperidine-4-carboxylic acid (CID 163295587) is (2S)-1-tert-butylsulfonyl-2-(trifluoromethyl)piperidine-4-carboxylic acid.
What is the SMILES notation for (2S)-1-tert-butylsulfonyl-2-(trifluoromethyl)piperidine-4-carboxylic acid?
The canonical SMILES for (2S)-1-tert-butylsulfonyl-2-(trifluoromethyl)piperidine-4-carboxylic acid is CC(C)(C)S(=O)(=O)N1CCC(C(=O)O)C[C@H]1C(F)(F)F.
What is the InChIKey of (2S)-1-tert-butylsulfonyl-2-(trifluoromethyl)piperidine-4-carboxylic acid?
The InChIKey is HBCMHELYXGNRPI-MQWKRIRWSA-N. The full InChI is InChI=1S/C11H18F3NO4S/c1-10(2,3)20(18,19)15-5-4-7(9(16)17)6-8(15)11(12,13)14/h7-8H,4-6H2,1-3H3,(H,16,17)/t7?,8-/m0/s1.
What are the key properties of (2S)-1-tert-butylsulfonyl-2-(trifluoromethyl)piperidine-4-carboxylic acid?
(2S)-1-tert-butylsulfonyl-2-(trifluoromethyl)piperidine-4-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)-1-tert-butylsulfonyl-2-(trifluoromethyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 163295587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).