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

C10H17F2NO4S — CID 55166462

IUPAC1-(difluoromethylsulfonyl)-3-propylpiperidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN(S(=O)(=O)C(F)F)C1
InChIInChI=1S/C10H17F2NO4S/c1-2-4-10(8(14)15)5-3-6-13(7-10)18(16,17)9(11)12/h9H,2-7H2,1H3,(H,14,15)
InChIKeyKTDRELFFPZWYRG-UHFFFAOYSA-N
MW285.31 g/mol
LogP1.51
Rot. Bonds5

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

1-(difluoromethylsulfonyl)-3-propylpiperidine-3-carboxylic acid (PubChem CID 55166462) has the molecular formula C10H17F2NO4S and a molecular weight of 285.31 g/mol. Its IUPAC name is 1-(difluoromethylsulfonyl)-3-propylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(difluoromethylsulfonyl)-3-propylpiperidine-3-carboxylic acid
PubChem CID55166462
Molecular FormulaC10H17F2NO4S
Molecular Weight285.31 g/mol
Exact Mass285.08
IUPAC Name1-(difluoromethylsulfonyl)-3-propylpiperidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN(S(=O)(=O)C(F)F)C1
InChIInChI=1S/C10H17F2NO4S/c1-2-4-10(8(14)15)5-3-6-13(7-10)18(16,17)9(11)12/h9H,2-7H2,1H3,(H,14,15)
InChIKeyKTDRELFFPZWYRG-UHFFFAOYSA-N
XLogP1.51
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-Trifluoromethanesulfonylpiperidine-3-carboxylic acid
CID 43361305
(2S,3R)-1-tert-butylsulfonyl-2-(trifluoromethyl)piperidine-3-carboxylic acid
CID 138979823
3-(Cyclopropylmethyl)-1-[(3,3,3-trifluoropropyl)sulfonyl]-3-piperidinecarboxylic acid
CID 72848248
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
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-ethylpiperidine-3-carboxylic acid
CID 55165693
3-Propyl-1-(2,2,2-trifluoroethyl)piperidine-3-carboxylic acid
CID 55166283
4-Propyl-1-(trifluoromethylsulfonyl)piperidine-4-carboxylic acid
CID 55176612

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethylsulfonyl)-3-propylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(difluoromethylsulfonyl)-3-propylpiperidine-3-carboxylic acid (CID 55166462) is 1-(difluoromethylsulfonyl)-3-propylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(difluoromethylsulfonyl)-3-propylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(difluoromethylsulfonyl)-3-propylpiperidine-3-carboxylic acid is CCCC1(C(=O)O)CCCN(S(=O)(=O)C(F)F)C1.
What is the InChIKey of 1-(difluoromethylsulfonyl)-3-propylpiperidine-3-carboxylic acid?
The InChIKey is KTDRELFFPZWYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F2NO4S/c1-2-4-10(8(14)15)5-3-6-13(7-10)18(16,17)9(11)12/h9H,2-7H2,1H3,(H,14,15).
What are the key properties of 1-(difluoromethylsulfonyl)-3-propylpiperidine-3-carboxylic acid?
1-(difluoromethylsulfonyl)-3-propylpiperidine-3-carboxylic acid has a molecular weight of 285.31 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethylsulfonyl)-3-propylpiperidine-3-carboxylic acid is sourced from PubChem (CID 55166462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).