methyl 1-(trifluoromethylsulfonyl)piperidine-4-carboxylate

C8H12F3NO4S — CID 43624398

IUPACmethyl 1-(trifluoromethylsulfonyl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C8H12F3NO4S/c1-16-7(13)6-2-4-12(5-3-6)17(14,15)8(9,10)11/h6H,2-5H2,1H3
InChIKeyHEWRVIANEZCENJ-UHFFFAOYSA-N
MW275.25 g/mol
LogP0.72
Rot. Bonds2

About methyl 1-(trifluoromethylsulfonyl)piperidine-4-carboxylate

methyl 1-(trifluoromethylsulfonyl)piperidine-4-carboxylate (PubChem CID 43624398) has the molecular formula C8H12F3NO4S and a molecular weight of 275.25 g/mol. Its IUPAC name is methyl 1-(trifluoromethylsulfonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(trifluoromethylsulfonyl)piperidine-4-carboxylate
PubChem CID43624398
Molecular FormulaC8H12F3NO4S
Molecular Weight275.25 g/mol
Exact Mass275.04
IUPAC Namemethyl 1-(trifluoromethylsulfonyl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C8H12F3NO4S/c1-16-7(13)6-2-4-12(5-3-6)17(14,15)8(9,10)11/h6H,2-5H2,1H3
InChIKeyHEWRVIANEZCENJ-UHFFFAOYSA-N
XLogP0.72
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.25
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 1-(methylsulfonyl)-4-piperidinecarboxylate
CID 2763709
Ethyl 1-(methylsulfonyl)piperidine-4-carboxylate
CID 669104
Ethyl 1-(fluorosulfonyl)piperidine-4-carboxylate
CID 122235964
1-Trifluoromethanesulfonylpiperidine-4-carboxylic acid
CID 21747792
1-(1,1,2,2,3,3-Hexafluoropropylsulfonyl)piperidine-4-carboxylic acid
CID 58527731
Sodium ethyl 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylate
CID 58527738
Ethyl 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylate
CID 58527739
Sodium 1,1,1,3,3,3-hexafluoropropan-2-yl 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylate
CID 58527745
1,1,1,3,3,3-Hexafluoropropan-2-yl 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylate
CID 58527746
1,1,1,3,3,3-Hexafluoropropan-2-yl 1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine-4-carboxylate
CID 58527761
1,1,1-trifluoro-N-methyl-N-[(2-oxooxan-4-yl)methyl]methanesulfonamide
CID 68022626
Ethyl 1-(1,1,2,2,3,3-hexafluoro-3-fluorosulfonylpropyl)sulfonylpiperidine-4-carboxylate
CID 88875286

Frequently Asked Questions

What is the IUPAC name of methyl 1-(trifluoromethylsulfonyl)piperidine-4-carboxylate?
The IUPAC name of methyl 1-(trifluoromethylsulfonyl)piperidine-4-carboxylate (CID 43624398) is methyl 1-(trifluoromethylsulfonyl)piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-(trifluoromethylsulfonyl)piperidine-4-carboxylate?
The canonical SMILES for methyl 1-(trifluoromethylsulfonyl)piperidine-4-carboxylate is COC(=O)C1CCN(S(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of methyl 1-(trifluoromethylsulfonyl)piperidine-4-carboxylate?
The InChIKey is HEWRVIANEZCENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO4S/c1-16-7(13)6-2-4-12(5-3-6)17(14,15)8(9,10)11/h6H,2-5H2,1H3.
What are the key properties of methyl 1-(trifluoromethylsulfonyl)piperidine-4-carboxylate?
methyl 1-(trifluoromethylsulfonyl)piperidine-4-carboxylate has a molecular weight of 275.25 g/mol, XLogP of 0.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(trifluoromethylsulfonyl)piperidine-4-carboxylate is sourced from PubChem (CID 43624398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).