3-ethyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-3-carboxylic acid

C12H20F3NO4S — CID 83047505

IUPAC3-ethyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCCN(S(=O)(=O)CCCC(F)(F)F)C1
InChIInChI=1S/C12H20F3NO4S/c1-2-11(10(17)18)5-3-7-16(9-11)21(19,20)8-4-6-12(13,14)15/h2-9H2,1H3,(H,17,18)
InChIKeyNTDZGIKSQCWGER-UHFFFAOYSA-N
MW331.36 g/mol
LogP2.24
Rot. Bonds6

About 3-ethyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-3-carboxylic acid

3-ethyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-3-carboxylic acid (PubChem CID 83047505) has the molecular formula C12H20F3NO4S and a molecular weight of 331.36 g/mol. Its IUPAC name is 3-ethyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-3-carboxylic acid
PubChem CID83047505
Molecular FormulaC12H20F3NO4S
Molecular Weight331.36 g/mol
Exact Mass331.11
IUPAC Name3-ethyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCCN(S(=O)(=O)CCCC(F)(F)F)C1
InChIInChI=1S/C12H20F3NO4S/c1-2-11(10(17)18)5-3-7-16(9-11)21(19,20)8-4-6-12(13,14)15/h2-9H2,1H3,(H,17,18)
InChIKeyNTDZGIKSQCWGER-UHFFFAOYSA-N
XLogP2.24
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.36
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(Ethanesulfonyl)piperidine-3-carboxylic acid
CID 3614991
(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
1-(Difluoromethylsulfonyl)-5-methylpiperidine-3-carboxylic acid
CID 176957026
1-(Propane-1-sulfonyl)piperidine-3-carboxylic acid
CID 4047206
1-(Difluoromethylsulfonyl)-3-ethylpiperidine-3-carboxylic acid
CID 55165693
1-(Difluoromethylsulfonyl)-3-propylpiperidine-3-carboxylic acid
CID 55166462
1-(Difluoromethylsulfonyl)-4-propylpiperidine-4-carboxylic acid
CID 63125514
3-Propyl-1-(trifluoromethylsulfonyl)piperidine-3-carboxylic acid
CID 63135886
3-Methyl-1-(trifluoromethylsulfonyl)piperidine-3-carboxylic acid
CID 63135954
1-(Difluoromethylsulfonyl)-3-methylpiperidine-3-carboxylic acid
CID 63136084
3-Ethyl-1-(trifluoromethylsulfonyl)piperidine-3-carboxylic acid
CID 63136185

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-3-carboxylic acid?
The IUPAC name of 3-ethyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-3-carboxylic acid (CID 83047505) is 3-ethyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 3-ethyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-3-carboxylic acid?
The canonical SMILES for 3-ethyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-3-carboxylic acid is CCC1(C(=O)O)CCCN(S(=O)(=O)CCCC(F)(F)F)C1.
What is the InChIKey of 3-ethyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-3-carboxylic acid?
The InChIKey is NTDZGIKSQCWGER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO4S/c1-2-11(10(17)18)5-3-7-16(9-11)21(19,20)8-4-6-12(13,14)15/h2-9H2,1H3,(H,17,18).
What are the key properties of 3-ethyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-3-carboxylic acid?
3-ethyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-3-carboxylic acid has a molecular weight of 331.36 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 83047505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).