1-(difluoromethylsulfonyl)-4-ethylpiperidine-2-carboxylic acid

C9H15F2NO4S — CID 114427433

IUPAC1-(difluoromethylsulfonyl)-4-ethylpiperidine-2-carboxylic acid
SMILESCCC1CCN(S(=O)(=O)C(F)F)C(C(=O)O)C1
InChIInChI=1S/C9H15F2NO4S/c1-2-6-3-4-12(7(5-6)8(13)14)17(15,16)9(10)11/h6-7,9H,2-5H2,1H3,(H,13,14)
InChIKeyPBFIKEUPLVHIOU-UHFFFAOYSA-N
MW271.28 g/mol
LogP1.11
Rot. Bonds4

About 1-(difluoromethylsulfonyl)-4-ethylpiperidine-2-carboxylic acid

1-(difluoromethylsulfonyl)-4-ethylpiperidine-2-carboxylic acid (PubChem CID 114427433) has the molecular formula C9H15F2NO4S and a molecular weight of 271.28 g/mol. Its IUPAC name is 1-(difluoromethylsulfonyl)-4-ethylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(difluoromethylsulfonyl)-4-ethylpiperidine-2-carboxylic acid
PubChem CID114427433
Molecular FormulaC9H15F2NO4S
Molecular Weight271.28 g/mol
Exact Mass271.07
IUPAC Name1-(difluoromethylsulfonyl)-4-ethylpiperidine-2-carboxylic acid
SMILESCCC1CCN(S(=O)(=O)C(F)F)C(C(=O)O)C1
InChIInChI=1S/C9H15F2NO4S/c1-2-6-3-4-12(7(5-6)8(13)14)17(15,16)9(10)11/h6-7,9H,2-5H2,1H3,(H,13,14)
InChIKeyPBFIKEUPLVHIOU-UHFFFAOYSA-N
XLogP1.11
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 ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-(difluoromethylsulfonyl)pyrrolidine-2-carboxylic acid
CID 28606646
4-ethyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-2-carboxylic acid
CID 114427428
1-benzylsulfonyl-4-ethylpiperidine-2-carboxylic acid
CID 114427399
4-ethyl-1-(2-methylpropyl)piperidine-2-carboxylic acid
CID 114430632
4-ethyl-1-(2-methylsulfonylacetyl)piperidine-2-carboxylic acid
CID 114427207
4-ethyl-1-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]piperidine-2-carboxylic acid
CID 114427464
1-[1-(difluoromethylsulfonyl)piperidin-2-yl]ethanone
CID 63844311
1-(cyclopentylmethyl)-4-ethylpiperidine-2-carboxylic acid
CID 114431174
1-butanoyl-4-ethylpiperidine-2-carboxylic acid
CID 114426953
4-ethyl-1-(4-hydroxybutyl)piperidine-2-carboxylic acid
CID 114431447
4-ethyl-1-(2-sulfamoylphenyl)piperidine-2-carboxylic acid
CID 114427524
4-ethyl-1-(2-methylsulfonylethylcarbamoyl)piperidine-2-carboxylic acid
CID 114430229

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethylsulfonyl)-4-ethylpiperidine-2-carboxylic acid?
The IUPAC name of 1-(difluoromethylsulfonyl)-4-ethylpiperidine-2-carboxylic acid (CID 114427433) is 1-(difluoromethylsulfonyl)-4-ethylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-(difluoromethylsulfonyl)-4-ethylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-(difluoromethylsulfonyl)-4-ethylpiperidine-2-carboxylic acid is CCC1CCN(S(=O)(=O)C(F)F)C(C(=O)O)C1.
What is the InChIKey of 1-(difluoromethylsulfonyl)-4-ethylpiperidine-2-carboxylic acid?
The InChIKey is PBFIKEUPLVHIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2NO4S/c1-2-6-3-4-12(7(5-6)8(13)14)17(15,16)9(10)11/h6-7,9H,2-5H2,1H3,(H,13,14).
What are the key properties of 1-(difluoromethylsulfonyl)-4-ethylpiperidine-2-carboxylic acid?
1-(difluoromethylsulfonyl)-4-ethylpiperidine-2-carboxylic acid has a molecular weight of 271.28 g/mol, XLogP of 1.11, 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-2-carboxylic acid is sourced from PubChem (CID 114427433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).