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

C22H36F5NO6S — CID 21069261

IUPACtert-butyl 4-[4-(6,6,7,7,7-pentafluoroheptoxy)piperidin-1-yl]sulfonyloxane-4-carboxylate
SMILESCC(C)(C)OC(=O)C1(S(=O)(=O)N2CCC(OCCCCCC(F)(F)C(F)(F)F)CC2)CCOCC1
InChIInChI=1S/C22H36F5NO6S/c1-19(2,3)34-18(29)20(10-15-32-16-11-20)35(30,31)28-12-7-17(8-13-28)33-14-6-4-5-9-21(23,24)22(25,26)27/h17H,4-16H2,1-3H3
InChIKeyMVEBXLZXVGEVGT-UHFFFAOYSA-N
MW537.59 g/mol
LogP4.45
Rot. Bonds10

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

tert-butyl 4-[4-(6,6,7,7,7-pentafluoroheptoxy)piperidin-1-yl]sulfonyloxane-4-carboxylate (PubChem CID 21069261) has the molecular formula C22H36F5NO6S and a molecular weight of 537.59 g/mol. Its IUPAC name is tert-butyl 4-[4-(6,6,7,7,7-pentafluoroheptoxy)piperidin-1-yl]sulfonyloxane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(6,6,7,7,7-pentafluoroheptoxy)piperidin-1-yl]sulfonyloxane-4-carboxylate
PubChem CID21069261
Molecular FormulaC22H36F5NO6S
Molecular Weight537.59 g/mol
Exact Mass537.22
IUPAC Nametert-butyl 4-[4-(6,6,7,7,7-pentafluoroheptoxy)piperidin-1-yl]sulfonyloxane-4-carboxylate
SMILESCC(C)(C)OC(=O)C1(S(=O)(=O)N2CCC(OCCCCCC(F)(F)C(F)(F)F)CC2)CCOCC1
InChIInChI=1S/C22H36F5NO6S/c1-19(2,3)34-18(29)20(10-15-32-16-11-20)35(30,31)28-12-7-17(8-13-28)33-14-6-4-5-9-21(23,24)22(25,26)27/h17H,4-16H2,1-3H3
InChIKeyMVEBXLZXVGEVGT-UHFFFAOYSA-N
XLogP4.45
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.59
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-pentafluoroheptoxy)piperidin-1-yl]sulfonyloxane-4-carboxylate?
The IUPAC name of tert-butyl 4-[4-(6,6,7,7,7-pentafluoroheptoxy)piperidin-1-yl]sulfonyloxane-4-carboxylate (CID 21069261) is tert-butyl 4-[4-(6,6,7,7,7-pentafluoroheptoxy)piperidin-1-yl]sulfonyloxane-4-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(6,6,7,7,7-pentafluoroheptoxy)piperidin-1-yl]sulfonyloxane-4-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(6,6,7,7,7-pentafluoroheptoxy)piperidin-1-yl]sulfonyloxane-4-carboxylate is CC(C)(C)OC(=O)C1(S(=O)(=O)N2CCC(OCCCCCC(F)(F)C(F)(F)F)CC2)CCOCC1.
What is the InChIKey of tert-butyl 4-[4-(6,6,7,7,7-pentafluoroheptoxy)piperidin-1-yl]sulfonyloxane-4-carboxylate?
The InChIKey is MVEBXLZXVGEVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36F5NO6S/c1-19(2,3)34-18(29)20(10-15-32-16-11-20)35(30,31)28-12-7-17(8-13-28)33-14-6-4-5-9-21(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-pentafluoroheptoxy)piperidin-1-yl]sulfonyloxane-4-carboxylate?
tert-butyl 4-[4-(6,6,7,7,7-pentafluoroheptoxy)piperidin-1-yl]sulfonyloxane-4-carboxylate has a molecular weight of 537.59 g/mol, XLogP of 4.45, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(6,6,7,7,7-pentafluoroheptoxy)piperidin-1-yl]sulfonyloxane-4-carboxylate is sourced from PubChem (CID 21069261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).