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

C23H40F3NO6S — CID 21069241

IUPACtert-butyl 4-[4-[4-(4,4,4-trifluorobutoxy)butyl]piperidin-1-yl]sulfonyloxane-4-carboxylate
SMILESCC(C)(C)OC(=O)C1(S(=O)(=O)N2CCC(CCCCOCCCC(F)(F)F)CC2)CCOCC1
InChIInChI=1S/C23H40F3NO6S/c1-21(2,3)33-20(28)22(11-17-32-18-12-22)34(29,30)27-13-8-19(9-14-27)7-4-5-15-31-16-6-10-23(24,25)26/h19H,4-18H2,1-3H3
InChIKeyJJIRUQTZPCQFSO-UHFFFAOYSA-N
MW515.64 g/mol
LogP4.45
Rot. Bonds11

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

tert-butyl 4-[4-[4-(4,4,4-trifluorobutoxy)butyl]piperidin-1-yl]sulfonyloxane-4-carboxylate (PubChem CID 21069241) has the molecular formula C23H40F3NO6S and a molecular weight of 515.64 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-(4,4,4-trifluorobutoxy)butyl]piperidin-1-yl]sulfonyloxane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[4-(4,4,4-trifluorobutoxy)butyl]piperidin-1-yl]sulfonyloxane-4-carboxylate
PubChem CID21069241
Molecular FormulaC23H40F3NO6S
Molecular Weight515.64 g/mol
Exact Mass515.25
IUPAC Nametert-butyl 4-[4-[4-(4,4,4-trifluorobutoxy)butyl]piperidin-1-yl]sulfonyloxane-4-carboxylate
SMILESCC(C)(C)OC(=O)C1(S(=O)(=O)N2CCC(CCCCOCCCC(F)(F)F)CC2)CCOCC1
InChIInChI=1S/C23H40F3NO6S/c1-21(2,3)33-20(28)22(11-17-32-18-12-22)34(29,30)27-13-8-19(9-14-27)7-4-5-15-31-16-6-10-23(24,25)26/h19H,4-18H2,1-3H3
InChIKeyJJIRUQTZPCQFSO-UHFFFAOYSA-N
XLogP4.45
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.64
LogP ≤ 54.45
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-(3,3,3-trifluoropropoxy)butyl]piperidin-1-yl]sulfonyloxane-4-carboxylate
CID 21069242
Tert-butyl 4-[4-[2-(4,4,4-trifluorobutoxy)ethyl]piperidin-1-yl]sulfonyloxane-4-carboxylate
CID 21069251
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-[4-(4,4,4-trifluorobutoxy)butyl]piperidin-1-yl]sulfonyloxane-4-carboxylate?
The IUPAC name of tert-butyl 4-[4-[4-(4,4,4-trifluorobutoxy)butyl]piperidin-1-yl]sulfonyloxane-4-carboxylate (CID 21069241) is tert-butyl 4-[4-[4-(4,4,4-trifluorobutoxy)butyl]piperidin-1-yl]sulfonyloxane-4-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[4-(4,4,4-trifluorobutoxy)butyl]piperidin-1-yl]sulfonyloxane-4-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[4-(4,4,4-trifluorobutoxy)butyl]piperidin-1-yl]sulfonyloxane-4-carboxylate is CC(C)(C)OC(=O)C1(S(=O)(=O)N2CCC(CCCCOCCCC(F)(F)F)CC2)CCOCC1.
What is the InChIKey of tert-butyl 4-[4-[4-(4,4,4-trifluorobutoxy)butyl]piperidin-1-yl]sulfonyloxane-4-carboxylate?
The InChIKey is JJIRUQTZPCQFSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40F3NO6S/c1-21(2,3)33-20(28)22(11-17-32-18-12-22)34(29,30)27-13-8-19(9-14-27)7-4-5-15-31-16-6-10-23(24,25)26/h19H,4-18H2,1-3H3.
What are the key properties of tert-butyl 4-[4-[4-(4,4,4-trifluorobutoxy)butyl]piperidin-1-yl]sulfonyloxane-4-carboxylate?
tert-butyl 4-[4-[4-(4,4,4-trifluorobutoxy)butyl]piperidin-1-yl]sulfonyloxane-4-carboxylate has a molecular weight of 515.64 g/mol, XLogP of 4.45, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[4-(4,4,4-trifluorobutoxy)butyl]piperidin-1-yl]sulfonyloxane-4-carboxylate is sourced from PubChem (CID 21069241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).