1-(difluoromethylsulfonyl)-4-ethylpiperidine-4-carboxylic acid

C9H15F2NO4S — CID 55176418

IUPAC1-(difluoromethylsulfonyl)-4-ethylpiperidine-4-carboxylic acid
SMILESCCC1(C(=O)O)CCN(S(=O)(=O)C(F)F)CC1
InChIInChI=1S/C9H15F2NO4S/c1-2-9(7(13)14)3-5-12(6-4-9)17(15,16)8(10)11/h8H,2-6H2,1H3,(H,13,14)
InChIKeyPXMDHJDXVTVIEA-UHFFFAOYSA-N
MW271.28 g/mol
LogP1.12
Rot. Bonds4

About 1-(difluoromethylsulfonyl)-4-ethylpiperidine-4-carboxylic acid

1-(difluoromethylsulfonyl)-4-ethylpiperidine-4-carboxylic acid (PubChem CID 55176418) has the molecular formula C9H15F2NO4S and a molecular weight of 271.28 g/mol. Its IUPAC name is 1-(difluoromethylsulfonyl)-4-ethylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(difluoromethylsulfonyl)-4-ethylpiperidine-4-carboxylic acid
PubChem CID55176418
Molecular FormulaC9H15F2NO4S
Molecular Weight271.28 g/mol
Exact Mass271.07
IUPAC Name1-(difluoromethylsulfonyl)-4-ethylpiperidine-4-carboxylic acid
SMILESCCC1(C(=O)O)CCN(S(=O)(=O)C(F)F)CC1
InChIInChI=1S/C9H15F2NO4S/c1-2-9(7(13)14)3-5-12(6-4-9)17(15,16)8(10)11/h8H,2-6H2,1H3,(H,13,14)
InChIKeyPXMDHJDXVTVIEA-UHFFFAOYSA-N
XLogP1.12
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-Methanesulfonylpiperidine-4-carboxylic acid
CID 774012
1-Trifluoromethanesulfonylpiperidine-4-carboxylic acid
CID 21747792
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
1-Difluoromethanesulfonylpiperidine-4-carboxylic acid
CID 28606741
Methyl 1-(difluoromethylsulfonyl)piperidine-4-carboxylate
CID 43608128
Methyl 1-(trifluoromethylsulfonyl)piperidine-4-carboxylate
CID 43624398
4-Propyl-1-(trifluoromethylsulfonyl)piperidine-4-carboxylic acid
CID 55176612
1-[Methyl(2,2,2-trifluoroethyl)sulfamoyl]piperidine-4-carboxylic acid
CID 60891179
1-[Propyl(2,2,2-trifluoroethyl)sulfamoyl]piperidine-4-carboxylic acid
CID 60952455
1-[Ethyl(2,2,2-trifluoroethyl)sulfamoyl]piperidine-4-carboxylic acid
CID 61605874

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethylsulfonyl)-4-ethylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(difluoromethylsulfonyl)-4-ethylpiperidine-4-carboxylic acid (CID 55176418) is 1-(difluoromethylsulfonyl)-4-ethylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(difluoromethylsulfonyl)-4-ethylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(difluoromethylsulfonyl)-4-ethylpiperidine-4-carboxylic acid is CCC1(C(=O)O)CCN(S(=O)(=O)C(F)F)CC1.
What is the InChIKey of 1-(difluoromethylsulfonyl)-4-ethylpiperidine-4-carboxylic acid?
The InChIKey is PXMDHJDXVTVIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2NO4S/c1-2-9(7(13)14)3-5-12(6-4-9)17(15,16)8(10)11/h8H,2-6H2,1H3,(H,13,14).
What are the key properties of 1-(difluoromethylsulfonyl)-4-ethylpiperidine-4-carboxylic acid?
1-(difluoromethylsulfonyl)-4-ethylpiperidine-4-carboxylic acid has a molecular weight of 271.28 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethylsulfonyl)-4-ethylpiperidine-4-carboxylic acid is sourced from PubChem (CID 55176418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).