tert-butyl 4-[4-(6,6,7,7,7-pentafluoroheptyl)piperidin-1-yl]sulfonyloxane-4-carboxylate

C22H36F5NO5S — CID 21069229

IUPACtert-butyl 4-[4-(6,6,7,7,7-pentafluoroheptyl)piperidin-1-yl]sulfonyloxane-4-carboxylate
SMILESCC(C)(C)OC(=O)C1(S(=O)(=O)N2CCC(CCCCCC(F)(F)C(F)(F)F)CC2)CCOCC1
InChIInChI=1S/C22H36F5NO5S/c1-19(2,3)33-18(29)20(11-15-32-16-12-20)34(30,31)28-13-8-17(9-14-28)7-5-4-6-10-21(23,24)22(25,26)27/h17H,4-16H2,1-3H3
InChIKeyZLRFKTCXZIZMNR-UHFFFAOYSA-N
MW521.59 g/mol
LogP5.07
Rot. Bonds9

About tert-butyl 4-[4-(6,6,7,7,7-pentafluoroheptyl)piperidin-1-yl]sulfonyloxane-4-carboxylate

tert-butyl 4-[4-(6,6,7,7,7-pentafluoroheptyl)piperidin-1-yl]sulfonyloxane-4-carboxylate (PubChem CID 21069229) has the molecular formula C22H36F5NO5S and a molecular weight of 521.59 g/mol. Its IUPAC name is tert-butyl 4-[4-(6,6,7,7,7-pentafluoroheptyl)piperidin-1-yl]sulfonyloxane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(6,6,7,7,7-pentafluoroheptyl)piperidin-1-yl]sulfonyloxane-4-carboxylate
PubChem CID21069229
Molecular FormulaC22H36F5NO5S
Molecular Weight521.59 g/mol
Exact Mass521.22
IUPAC Nametert-butyl 4-[4-(6,6,7,7,7-pentafluoroheptyl)piperidin-1-yl]sulfonyloxane-4-carboxylate
SMILESCC(C)(C)OC(=O)C1(S(=O)(=O)N2CCC(CCCCCC(F)(F)C(F)(F)F)CC2)CCOCC1
InChIInChI=1S/C22H36F5NO5S/c1-19(2,3)33-18(29)20(11-15-32-16-12-20)34(30,31)28-13-8-17(9-14-28)7-5-4-6-10-21(23,24)22(25,26)27/h17H,4-16H2,1-3H3
InChIKeyZLRFKTCXZIZMNR-UHFFFAOYSA-N
XLogP5.07
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.59
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(6,6,7,7,7-pentafluoroheptyl)piperidin-1-yl]sulfonyloxane-4-carboxylate?
The IUPAC name of tert-butyl 4-[4-(6,6,7,7,7-pentafluoroheptyl)piperidin-1-yl]sulfonyloxane-4-carboxylate (CID 21069229) is tert-butyl 4-[4-(6,6,7,7,7-pentafluoroheptyl)piperidin-1-yl]sulfonyloxane-4-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(6,6,7,7,7-pentafluoroheptyl)piperidin-1-yl]sulfonyloxane-4-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(6,6,7,7,7-pentafluoroheptyl)piperidin-1-yl]sulfonyloxane-4-carboxylate is CC(C)(C)OC(=O)C1(S(=O)(=O)N2CCC(CCCCCC(F)(F)C(F)(F)F)CC2)CCOCC1.
What is the InChIKey of tert-butyl 4-[4-(6,6,7,7,7-pentafluoroheptyl)piperidin-1-yl]sulfonyloxane-4-carboxylate?
The InChIKey is ZLRFKTCXZIZMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36F5NO5S/c1-19(2,3)33-18(29)20(11-15-32-16-12-20)34(30,31)28-13-8-17(9-14-28)7-5-4-6-10-21(23,24)22(25,26)27/h17H,4-16H2,1-3H3.
What are the key properties of tert-butyl 4-[4-(6,6,7,7,7-pentafluoroheptyl)piperidin-1-yl]sulfonyloxane-4-carboxylate?
tert-butyl 4-[4-(6,6,7,7,7-pentafluoroheptyl)piperidin-1-yl]sulfonyloxane-4-carboxylate has a molecular weight of 521.59 g/mol, XLogP of 5.07, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(6,6,7,7,7-pentafluoroheptyl)piperidin-1-yl]sulfonyloxane-4-carboxylate is sourced from PubChem (CID 21069229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).