methyl 4-[3-(trifluoromethyl)piperidin-1-yl]sulfonylbutanoate

C11H18F3NO4S — CID 61460738

IUPACmethyl 4-[3-(trifluoromethyl)piperidin-1-yl]sulfonylbutanoate
SMILESCOC(=O)CCCS(=O)(=O)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C11H18F3NO4S/c1-19-10(16)5-3-7-20(17,18)15-6-2-4-9(8-15)11(12,13)14/h9H,2-8H2,1H3
InChIKeyONNUISSEZVFELG-UHFFFAOYSA-N
MW317.33 g/mol
LogP1.54
Rot. Bonds5

About methyl 4-[3-(trifluoromethyl)piperidin-1-yl]sulfonylbutanoate

methyl 4-[3-(trifluoromethyl)piperidin-1-yl]sulfonylbutanoate (PubChem CID 61460738) has the molecular formula C11H18F3NO4S and a molecular weight of 317.33 g/mol. Its IUPAC name is methyl 4-[3-(trifluoromethyl)piperidin-1-yl]sulfonylbutanoate.

Molecular Properties

Compound Namemethyl 4-[3-(trifluoromethyl)piperidin-1-yl]sulfonylbutanoate
PubChem CID61460738
Molecular FormulaC11H18F3NO4S
Molecular Weight317.33 g/mol
Exact Mass317.09
IUPAC Namemethyl 4-[3-(trifluoromethyl)piperidin-1-yl]sulfonylbutanoate
SMILESCOC(=O)CCCS(=O)(=O)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C11H18F3NO4S/c1-19-10(16)5-3-7-20(17,18)15-6-2-4-9(8-15)11(12,13)14/h9H,2-8H2,1H3
InChIKeyONNUISSEZVFELG-UHFFFAOYSA-N
XLogP1.54
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.33
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 2-(4,4-difluoropiperidin-1-yl)sulfonyl-2-methylpropanoate
CID 59634283
Methyl 1-(difluoromethylsulfonyl)piperidine-4-carboxylate
CID 43608128
Methyl 1-(trifluoromethylsulfonyl)piperidine-4-carboxylate
CID 43624398
4-[3-(Trifluoromethyl)piperidin-1-yl]sulfonylbutanoic acid
CID 54936614
2-[3-(Trifluoromethyl)piperidin-1-yl]sulfonylpropanoic acid
CID 54947178
3-[3-(Trifluoromethyl)piperidin-1-yl]sulfonylpropanoic acid
CID 60917680
2-[3-(Trifluoromethyl)piperidin-1-yl]sulfonylacetic acid
CID 60917775
Methyl 4-[butyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate
CID 61460174
Methyl 4-[1-cyclopropylethyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate
CID 61460259
Methyl 4-[2-methylpropyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate
CID 61460309
4-[4-(Trifluoromethyl)piperidin-1-yl]sulfonylbutanoic acid
CID 65533660
Methyl 4-[4-(trifluoromethyl)piperidin-1-yl]sulfonylbutanoate
CID 65534243

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(trifluoromethyl)piperidin-1-yl]sulfonylbutanoate?
The IUPAC name of methyl 4-[3-(trifluoromethyl)piperidin-1-yl]sulfonylbutanoate (CID 61460738) is methyl 4-[3-(trifluoromethyl)piperidin-1-yl]sulfonylbutanoate.
What is the SMILES notation for methyl 4-[3-(trifluoromethyl)piperidin-1-yl]sulfonylbutanoate?
The canonical SMILES for methyl 4-[3-(trifluoromethyl)piperidin-1-yl]sulfonylbutanoate is COC(=O)CCCS(=O)(=O)N1CCCC(C(F)(F)F)C1.
What is the InChIKey of methyl 4-[3-(trifluoromethyl)piperidin-1-yl]sulfonylbutanoate?
The InChIKey is ONNUISSEZVFELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO4S/c1-19-10(16)5-3-7-20(17,18)15-6-2-4-9(8-15)11(12,13)14/h9H,2-8H2,1H3.
What are the key properties of methyl 4-[3-(trifluoromethyl)piperidin-1-yl]sulfonylbutanoate?
methyl 4-[3-(trifluoromethyl)piperidin-1-yl]sulfonylbutanoate has a molecular weight of 317.33 g/mol, XLogP of 1.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(trifluoromethyl)piperidin-1-yl]sulfonylbutanoate is sourced from PubChem (CID 61460738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).