tert-butyl 4-[4-(2,2,3,3-tetrafluoropropoxymethyl)piperidin-1-yl]sulfonyloxane-4-carboxylate

C19H31F4NO6S — CID 21069255

IUPACtert-butyl 4-[4-(2,2,3,3-tetrafluoropropoxymethyl)piperidin-1-yl]sulfonyloxane-4-carboxylate
SMILESCC(C)(C)OC(=O)C1(S(=O)(=O)N2CCC(COCC(F)(F)C(F)F)CC2)CCOCC1
InChIInChI=1S/C19H31F4NO6S/c1-17(2,3)30-16(25)18(6-10-28-11-7-18)31(26,27)24-8-4-14(5-9-24)12-29-13-19(22,23)15(20)21/h14-15H,4-13H2,1-3H3
InChIKeyFDUAHWXYBVQBPG-UHFFFAOYSA-N
MW477.52 g/mol
LogP2.84
Rot. Bonds8

About tert-butyl 4-[4-(2,2,3,3-tetrafluoropropoxymethyl)piperidin-1-yl]sulfonyloxane-4-carboxylate

tert-butyl 4-[4-(2,2,3,3-tetrafluoropropoxymethyl)piperidin-1-yl]sulfonyloxane-4-carboxylate (PubChem CID 21069255) has the molecular formula C19H31F4NO6S and a molecular weight of 477.52 g/mol. Its IUPAC name is tert-butyl 4-[4-(2,2,3,3-tetrafluoropropoxymethyl)piperidin-1-yl]sulfonyloxane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(2,2,3,3-tetrafluoropropoxymethyl)piperidin-1-yl]sulfonyloxane-4-carboxylate
PubChem CID21069255
Molecular FormulaC19H31F4NO6S
Molecular Weight477.52 g/mol
Exact Mass477.18
IUPAC Nametert-butyl 4-[4-(2,2,3,3-tetrafluoropropoxymethyl)piperidin-1-yl]sulfonyloxane-4-carboxylate
SMILESCC(C)(C)OC(=O)C1(S(=O)(=O)N2CCC(COCC(F)(F)C(F)F)CC2)CCOCC1
InChIInChI=1S/C19H31F4NO6S/c1-17(2,3)30-16(25)18(6-10-28-11-7-18)31(26,27)24-8-4-14(5-9-24)12-29-13-19(22,23)15(20)21/h14-15H,4-13H2,1-3H3
InChIKeyFDUAHWXYBVQBPG-UHFFFAOYSA-N
XLogP2.84
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(2,2,3,3-tetrafluoropropoxymethyl)piperidin-1-yl]sulfonyloxane-4-carboxylate?
The IUPAC name of tert-butyl 4-[4-(2,2,3,3-tetrafluoropropoxymethyl)piperidin-1-yl]sulfonyloxane-4-carboxylate (CID 21069255) is tert-butyl 4-[4-(2,2,3,3-tetrafluoropropoxymethyl)piperidin-1-yl]sulfonyloxane-4-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(2,2,3,3-tetrafluoropropoxymethyl)piperidin-1-yl]sulfonyloxane-4-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(2,2,3,3-tetrafluoropropoxymethyl)piperidin-1-yl]sulfonyloxane-4-carboxylate is CC(C)(C)OC(=O)C1(S(=O)(=O)N2CCC(COCC(F)(F)C(F)F)CC2)CCOCC1.
What is the InChIKey of tert-butyl 4-[4-(2,2,3,3-tetrafluoropropoxymethyl)piperidin-1-yl]sulfonyloxane-4-carboxylate?
The InChIKey is FDUAHWXYBVQBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31F4NO6S/c1-17(2,3)30-16(25)18(6-10-28-11-7-18)31(26,27)24-8-4-14(5-9-24)12-29-13-19(22,23)15(20)21/h14-15H,4-13H2,1-3H3.
What are the key properties of tert-butyl 4-[4-(2,2,3,3-tetrafluoropropoxymethyl)piperidin-1-yl]sulfonyloxane-4-carboxylate?
tert-butyl 4-[4-(2,2,3,3-tetrafluoropropoxymethyl)piperidin-1-yl]sulfonyloxane-4-carboxylate has a molecular weight of 477.52 g/mol, XLogP of 2.84, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(2,2,3,3-tetrafluoropropoxymethyl)piperidin-1-yl]sulfonyloxane-4-carboxylate is sourced from PubChem (CID 21069255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).