tert-butyl 4-[4-(8,8,8-trifluorooctyl)piperidin-1-yl]sulfonyloxane-4-carboxylate

C23H40F3NO5S — CID 21069225

IUPACtert-butyl 4-[4-(8,8,8-trifluorooctyl)piperidin-1-yl]sulfonyloxane-4-carboxylate
SMILESCC(C)(C)OC(=O)C1(S(=O)(=O)N2CCC(CCCCCCCC(F)(F)F)CC2)CCOCC1
InChIInChI=1S/C23H40F3NO5S/c1-21(2,3)32-20(28)22(13-17-31-18-14-22)33(29,30)27-15-10-19(11-16-27)9-7-5-4-6-8-12-23(24,25)26/h19H,4-18H2,1-3H3
InChIKeyUJLOMNLTHCBORJ-UHFFFAOYSA-N
MW499.64 g/mol
LogP5.21
Rot. Bonds10

About tert-butyl 4-[4-(8,8,8-trifluorooctyl)piperidin-1-yl]sulfonyloxane-4-carboxylate

tert-butyl 4-[4-(8,8,8-trifluorooctyl)piperidin-1-yl]sulfonyloxane-4-carboxylate (PubChem CID 21069225) has the molecular formula C23H40F3NO5S and a molecular weight of 499.64 g/mol. Its IUPAC name is tert-butyl 4-[4-(8,8,8-trifluorooctyl)piperidin-1-yl]sulfonyloxane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(8,8,8-trifluorooctyl)piperidin-1-yl]sulfonyloxane-4-carboxylate
PubChem CID21069225
Molecular FormulaC23H40F3NO5S
Molecular Weight499.64 g/mol
Exact Mass499.26
IUPAC Nametert-butyl 4-[4-(8,8,8-trifluorooctyl)piperidin-1-yl]sulfonyloxane-4-carboxylate
SMILESCC(C)(C)OC(=O)C1(S(=O)(=O)N2CCC(CCCCCCCC(F)(F)F)CC2)CCOCC1
InChIInChI=1S/C23H40F3NO5S/c1-21(2,3)32-20(28)22(13-17-31-18-14-22)33(29,30)27-15-10-19(11-16-27)9-7-5-4-6-8-12-23(24,25)26/h19H,4-18H2,1-3H3
InChIKeyUJLOMNLTHCBORJ-UHFFFAOYSA-N
XLogP5.21
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.64
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(8,8,8-trifluorooctyl)piperidin-1-yl]sulfonyloxane-4-carboxylate?
The IUPAC name of tert-butyl 4-[4-(8,8,8-trifluorooctyl)piperidin-1-yl]sulfonyloxane-4-carboxylate (CID 21069225) is tert-butyl 4-[4-(8,8,8-trifluorooctyl)piperidin-1-yl]sulfonyloxane-4-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(8,8,8-trifluorooctyl)piperidin-1-yl]sulfonyloxane-4-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(8,8,8-trifluorooctyl)piperidin-1-yl]sulfonyloxane-4-carboxylate is CC(C)(C)OC(=O)C1(S(=O)(=O)N2CCC(CCCCCCCC(F)(F)F)CC2)CCOCC1.
What is the InChIKey of tert-butyl 4-[4-(8,8,8-trifluorooctyl)piperidin-1-yl]sulfonyloxane-4-carboxylate?
The InChIKey is UJLOMNLTHCBORJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40F3NO5S/c1-21(2,3)32-20(28)22(13-17-31-18-14-22)33(29,30)27-15-10-19(11-16-27)9-7-5-4-6-8-12-23(24,25)26/h19H,4-18H2,1-3H3.
What are the key properties of tert-butyl 4-[4-(8,8,8-trifluorooctyl)piperidin-1-yl]sulfonyloxane-4-carboxylate?
tert-butyl 4-[4-(8,8,8-trifluorooctyl)piperidin-1-yl]sulfonyloxane-4-carboxylate has a molecular weight of 499.64 g/mol, XLogP of 5.21, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(8,8,8-trifluorooctyl)piperidin-1-yl]sulfonyloxane-4-carboxylate is sourced from PubChem (CID 21069225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).