2-methyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-4-carboxylic acid

C11H18F3NO4S — CID 106742386

IUPAC2-methyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-4-carboxylic acid
SMILESCC1CC(C(=O)O)CCN1S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C11H18F3NO4S/c1-8-7-9(10(16)17)3-5-15(8)20(18,19)6-2-4-11(12,13)14/h8-9H,2-7H2,1H3,(H,16,17)
InChIKeyMTKYMKNAYBOGDU-UHFFFAOYSA-N
MW317.33 g/mol
LogP1.84
Rot. Bonds5

About 2-methyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-4-carboxylic acid

2-methyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-4-carboxylic acid (PubChem CID 106742386) has the molecular formula C11H18F3NO4S and a molecular weight of 317.33 g/mol. Its IUPAC name is 2-methyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-4-carboxylic acid
PubChem CID106742386
Molecular FormulaC11H18F3NO4S
Molecular Weight317.33 g/mol
Exact Mass317.09
IUPAC Name2-methyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-4-carboxylic acid
SMILESCC1CC(C(=O)O)CCN1S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C11H18F3NO4S/c1-8-7-9(10(16)17)3-5-15(8)20(18,19)6-2-4-11(12,13)14/h8-9H,2-7H2,1H3,(H,16,17)
InChIKeyMTKYMKNAYBOGDU-UHFFFAOYSA-N
XLogP1.84
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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-(Propane-1-sulfonyl)piperidine-4-carboxylic acid
CID 4047204
1-(Butane-1-sulfonyl)piperidine-4-carboxylic acid
CID 16228565
(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
(2S)-1-tert-butylsulfonyl-2-(trifluoromethyl)piperidine-4-carboxylic acid
CID 163295587
4-[3-(Trifluoromethyl)piperidin-1-yl]sulfonylbutanoic acid
CID 54936614
4-Propyl-1-(trifluoromethylsulfonyl)piperidine-4-carboxylic acid
CID 55176612
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
4-[4-(Trifluoromethyl)piperidin-1-yl]sulfonylbutanoic acid
CID 65533660
3-[1-(4,4,4-Trifluorobutylsulfonyl)piperidin-4-yl]propanoic acid
CID 83047134

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-4-carboxylic acid?
The IUPAC name of 2-methyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-4-carboxylic acid (CID 106742386) is 2-methyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 2-methyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-4-carboxylic acid?
The canonical SMILES for 2-methyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-4-carboxylic acid is CC1CC(C(=O)O)CCN1S(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of 2-methyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-4-carboxylic acid?
The InChIKey is MTKYMKNAYBOGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO4S/c1-8-7-9(10(16)17)3-5-15(8)20(18,19)6-2-4-11(12,13)14/h8-9H,2-7H2,1H3,(H,16,17).
What are the key properties of 2-methyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-4-carboxylic acid?
2-methyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-4-carboxylic acid has a molecular weight of 317.33 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 106742386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).