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

C12H20F3NO4S — CID 83047375

IUPAC4-ethyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-4-carboxylic acid
SMILESCCC1(C(=O)O)CCN(S(=O)(=O)CCCC(F)(F)F)CC1
InChIInChI=1S/C12H20F3NO4S/c1-2-11(10(17)18)5-7-16(8-6-11)21(19,20)9-3-4-12(13,14)15/h2-9H2,1H3,(H,17,18)
InChIKeyBNKAGOKCIZYJFZ-UHFFFAOYSA-N
MW331.36 g/mol
LogP2.24
Rot. Bonds6

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

4-ethyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-4-carboxylic acid (PubChem CID 83047375) has the molecular formula C12H20F3NO4S and a molecular weight of 331.36 g/mol. Its IUPAC name is 4-ethyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-4-carboxylic acid
PubChem CID83047375
Molecular FormulaC12H20F3NO4S
Molecular Weight331.36 g/mol
Exact Mass331.11
IUPAC Name4-ethyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-4-carboxylic acid
SMILESCCC1(C(=O)O)CCN(S(=O)(=O)CCCC(F)(F)F)CC1
InChIInChI=1S/C12H20F3NO4S/c1-2-11(10(17)18)5-7-16(8-6-11)21(19,20)9-3-4-12(13,14)15/h2-9H2,1H3,(H,17,18)
InChIKeyBNKAGOKCIZYJFZ-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-4-carboxylic acid
CID 4962812
1-(Propane-1-sulfonyl)piperidine-4-carboxylic acid
CID 4047204
1-(Butane-1-sulfonyl)piperidine-4-carboxylic acid
CID 16228565
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
1-(1,1,2,2,3,3-Hexafluoro-3-sulfopropyl)sulfonylpiperidine-4-carboxylic acid
CID 88875288
3-(4-Carboxypiperidin-1-yl)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
CID 141650531
1-Difluoromethanesulfonylpiperidine-4-carboxylic acid
CID 28606741
4-[3-(Trifluoromethyl)piperidin-1-yl]sulfonylbutanoic acid
CID 54936614
1-(Difluoromethylsulfonyl)-4-ethylpiperidine-4-carboxylic acid
CID 55176418
4-Propyl-1-(trifluoromethylsulfonyl)piperidine-4-carboxylic acid
CID 55176612
4-Methyl-1-(trifluoromethylsulfonyl)piperidine-4-carboxylic acid
CID 63123722

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-4-carboxylic acid?
The IUPAC name of 4-ethyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-4-carboxylic acid (CID 83047375) is 4-ethyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 4-ethyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-4-carboxylic acid?
The canonical SMILES for 4-ethyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-4-carboxylic acid is CCC1(C(=O)O)CCN(S(=O)(=O)CCCC(F)(F)F)CC1.
What is the InChIKey of 4-ethyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-4-carboxylic acid?
The InChIKey is BNKAGOKCIZYJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO4S/c1-2-11(10(17)18)5-7-16(8-6-11)21(19,20)9-3-4-12(13,14)15/h2-9H2,1H3,(H,17,18).
What are the key properties of 4-ethyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-4-carboxylic acid?
4-ethyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-4-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 4-ethyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 83047375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).