1-(difluoromethylsulfonyl)-3-ethylpiperidine-3-carboxylic acid

C9H15F2NO4S — CID 55165693

IUPAC1-(difluoromethylsulfonyl)-3-ethylpiperidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCCN(S(=O)(=O)C(F)F)C1
InChIInChI=1S/C9H15F2NO4S/c1-2-9(7(13)14)4-3-5-12(6-9)17(15,16)8(10)11/h8H,2-6H2,1H3,(H,13,14)
InChIKeyWUYKKBDXXKLJSM-UHFFFAOYSA-N
MW271.28 g/mol
LogP1.12
Rot. Bonds4

About 1-(difluoromethylsulfonyl)-3-ethylpiperidine-3-carboxylic acid

1-(difluoromethylsulfonyl)-3-ethylpiperidine-3-carboxylic acid (PubChem CID 55165693) has the molecular formula C9H15F2NO4S and a molecular weight of 271.28 g/mol. Its IUPAC name is 1-(difluoromethylsulfonyl)-3-ethylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(difluoromethylsulfonyl)-3-ethylpiperidine-3-carboxylic acid
PubChem CID55165693
Molecular FormulaC9H15F2NO4S
Molecular Weight271.28 g/mol
Exact Mass271.07
IUPAC Name1-(difluoromethylsulfonyl)-3-ethylpiperidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCCN(S(=O)(=O)C(F)F)C1
InChIInChI=1S/C9H15F2NO4S/c1-2-9(7(13)14)4-3-5-12(6-9)17(15,16)8(10)11/h8H,2-6H2,1H3,(H,13,14)
InChIKeyWUYKKBDXXKLJSM-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

(3S)-1-methanesulfonylpiperidine-3-carboxylic acid
CID 7174626
1-Methanesulfonylpiperidine-3-carboxylic acid
CID 3623812
1-Trifluoromethanesulfonylpiperidine-3-carboxylic acid
CID 43361305
(2S,3R)-1-tert-butylsulfonyl-2-(trifluoromethyl)piperidine-3-carboxylic acid
CID 138979823
2,2-Difluoro-6-methylsulfonyl-6-azaspiro[2.5]octane-1-carboxylic acid
CID 151948540
(1S)-2,2-difluoro-6-methylsulfonyl-6-azaspiro[2.5]octane-1-carboxylic acid
CID 156133203
(1S,5R)-3-methylsulfonyl-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
CID 171633672
1-(Difluoromethylsulfonyl)-5-methylpiperidine-3-carboxylic acid
CID 176957026
(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-propylpiperidine-3-carboxylic acid
CID 55166462

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethylsulfonyl)-3-ethylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(difluoromethylsulfonyl)-3-ethylpiperidine-3-carboxylic acid (CID 55165693) is 1-(difluoromethylsulfonyl)-3-ethylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(difluoromethylsulfonyl)-3-ethylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(difluoromethylsulfonyl)-3-ethylpiperidine-3-carboxylic acid is CCC1(C(=O)O)CCCN(S(=O)(=O)C(F)F)C1.
What is the InChIKey of 1-(difluoromethylsulfonyl)-3-ethylpiperidine-3-carboxylic acid?
The InChIKey is WUYKKBDXXKLJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2NO4S/c1-2-9(7(13)14)4-3-5-12(6-9)17(15,16)8(10)11/h8H,2-6H2,1H3,(H,13,14).
What are the key properties of 1-(difluoromethylsulfonyl)-3-ethylpiperidine-3-carboxylic acid?
1-(difluoromethylsulfonyl)-3-ethylpiperidine-3-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)-3-ethylpiperidine-3-carboxylic acid is sourced from PubChem (CID 55165693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).