tert-butyl 4-[4-[2-(4,4,4-trifluorobutoxy)ethyl]piperidin-1-yl]sulfonyloxane-4-carboxylate

C21H36F3NO6S — CID 21069251

IUPACtert-butyl 4-[4-[2-(4,4,4-trifluorobutoxy)ethyl]piperidin-1-yl]sulfonyloxane-4-carboxylate
SMILESCC(C)(C)OC(=O)C1(S(=O)(=O)N2CCC(CCOCCCC(F)(F)F)CC2)CCOCC1
InChIInChI=1S/C21H36F3NO6S/c1-19(2,3)31-18(26)20(9-15-30-16-10-20)32(27,28)25-11-5-17(6-12-25)7-14-29-13-4-8-21(22,23)24/h17H,4-16H2,1-3H3
InChIKeyWZEMVGBMRSVMLR-UHFFFAOYSA-N
MW487.58 g/mol
LogP3.67
Rot. Bonds9

About tert-butyl 4-[4-[2-(4,4,4-trifluorobutoxy)ethyl]piperidin-1-yl]sulfonyloxane-4-carboxylate

tert-butyl 4-[4-[2-(4,4,4-trifluorobutoxy)ethyl]piperidin-1-yl]sulfonyloxane-4-carboxylate (PubChem CID 21069251) has the molecular formula C21H36F3NO6S and a molecular weight of 487.58 g/mol. Its IUPAC name is tert-butyl 4-[4-[2-(4,4,4-trifluorobutoxy)ethyl]piperidin-1-yl]sulfonyloxane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[2-(4,4,4-trifluorobutoxy)ethyl]piperidin-1-yl]sulfonyloxane-4-carboxylate
PubChem CID21069251
Molecular FormulaC21H36F3NO6S
Molecular Weight487.58 g/mol
Exact Mass487.22
IUPAC Nametert-butyl 4-[4-[2-(4,4,4-trifluorobutoxy)ethyl]piperidin-1-yl]sulfonyloxane-4-carboxylate
SMILESCC(C)(C)OC(=O)C1(S(=O)(=O)N2CCC(CCOCCCC(F)(F)F)CC2)CCOCC1
InChIInChI=1S/C21H36F3NO6S/c1-19(2,3)31-18(26)20(9-15-30-16-10-20)32(27,28)25-11-5-17(6-12-25)7-14-29-13-4-8-21(22,23)24/h17H,4-16H2,1-3H3
InChIKeyWZEMVGBMRSVMLR-UHFFFAOYSA-N
XLogP3.67
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Tert-butyl 4-[4-(8,8,8-trifluorooctyl)piperidin-1-yl]sulfonyloxane-4-carboxylate
CID 21069225
Tert-butyl 4-[4-(7,7,8,8,8-pentafluorooctyl)piperidin-1-yl]sulfonyloxane-4-carboxylate
CID 21069227
Tert-butyl 4-[4-(6,6,7,7,7-pentafluoroheptyl)piperidin-1-yl]sulfonyloxane-4-carboxylate
CID 21069229
Tert-butyl 4-[4-(6,6,6-trifluorohexyl)piperidin-1-yl]sulfonyloxane-4-carboxylate
CID 21069231
Tert-butyl 4-[4-(5,5,6,6,6-pentafluorohexyl)piperidin-1-yl]sulfonyloxane-4-carboxylate
CID 21069233
Tert-butyl 4-[4-[5-(2,2,2-trifluoroethoxy)pentyl]piperidin-1-yl]sulfonyloxane-4-carboxylate
CID 21069236
Tert-butyl 4-[4-[4-(4,4,4-trifluorobutoxy)butyl]piperidin-1-yl]sulfonyloxane-4-carboxylate
CID 21069241
Tert-butyl 4-[4-[4-(3,3,3-trifluoropropoxy)butyl]piperidin-1-yl]sulfonyloxane-4-carboxylate
CID 21069242
Tert-butyl 4-[4-(4,4,4-trifluorobutoxymethyl)piperidin-1-yl]sulfonyloxane-4-carboxylate
CID 21069254
Tert-butyl 4-[4-(2,2,3,3-tetrafluoropropoxymethyl)piperidin-1-yl]sulfonyloxane-4-carboxylate
CID 21069255
Tert-butyl 4-[4-(7,7,7-trifluoroheptoxy)piperidin-1-yl]sulfonyloxane-4-carboxylate
CID 21069259
Tert-butyl 4-[4-(6,6,7,7,7-pentafluoroheptoxy)piperidin-1-yl]sulfonyloxane-4-carboxylate
CID 21069261

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[2-(4,4,4-trifluorobutoxy)ethyl]piperidin-1-yl]sulfonyloxane-4-carboxylate?
The IUPAC name of tert-butyl 4-[4-[2-(4,4,4-trifluorobutoxy)ethyl]piperidin-1-yl]sulfonyloxane-4-carboxylate (CID 21069251) is tert-butyl 4-[4-[2-(4,4,4-trifluorobutoxy)ethyl]piperidin-1-yl]sulfonyloxane-4-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[2-(4,4,4-trifluorobutoxy)ethyl]piperidin-1-yl]sulfonyloxane-4-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[2-(4,4,4-trifluorobutoxy)ethyl]piperidin-1-yl]sulfonyloxane-4-carboxylate is CC(C)(C)OC(=O)C1(S(=O)(=O)N2CCC(CCOCCCC(F)(F)F)CC2)CCOCC1.
What is the InChIKey of tert-butyl 4-[4-[2-(4,4,4-trifluorobutoxy)ethyl]piperidin-1-yl]sulfonyloxane-4-carboxylate?
The InChIKey is WZEMVGBMRSVMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36F3NO6S/c1-19(2,3)31-18(26)20(9-15-30-16-10-20)32(27,28)25-11-5-17(6-12-25)7-14-29-13-4-8-21(22,23)24/h17H,4-16H2,1-3H3.
What are the key properties of tert-butyl 4-[4-[2-(4,4,4-trifluorobutoxy)ethyl]piperidin-1-yl]sulfonyloxane-4-carboxylate?
tert-butyl 4-[4-[2-(4,4,4-trifluorobutoxy)ethyl]piperidin-1-yl]sulfonyloxane-4-carboxylate has a molecular weight of 487.58 g/mol, XLogP of 3.67, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[2-(4,4,4-trifluorobutoxy)ethyl]piperidin-1-yl]sulfonyloxane-4-carboxylate is sourced from PubChem (CID 21069251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).