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

C22H38F3NO6S — CID 21069242

IUPACtert-butyl 4-[4-[4-(3,3,3-trifluoropropoxy)butyl]piperidin-1-yl]sulfonyloxane-4-carboxylate
SMILESCC(C)(C)OC(=O)C1(S(=O)(=O)N2CCC(CCCCOCCC(F)(F)F)CC2)CCOCC1
InChIInChI=1S/C22H38F3NO6S/c1-20(2,3)32-19(27)21(9-15-31-16-10-21)33(28,29)26-12-7-18(8-13-26)6-4-5-14-30-17-11-22(23,24)25/h18H,4-17H2,1-3H3
InChIKeyAZCJNBNMYVHJBI-UHFFFAOYSA-N
MW501.61 g/mol
LogP4.06
Rot. Bonds10

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

tert-butyl 4-[4-[4-(3,3,3-trifluoropropoxy)butyl]piperidin-1-yl]sulfonyloxane-4-carboxylate (PubChem CID 21069242) has the molecular formula C22H38F3NO6S and a molecular weight of 501.61 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-(3,3,3-trifluoropropoxy)butyl]piperidin-1-yl]sulfonyloxane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[4-(3,3,3-trifluoropropoxy)butyl]piperidin-1-yl]sulfonyloxane-4-carboxylate
PubChem CID21069242
Molecular FormulaC22H38F3NO6S
Molecular Weight501.61 g/mol
Exact Mass501.24
IUPAC Nametert-butyl 4-[4-[4-(3,3,3-trifluoropropoxy)butyl]piperidin-1-yl]sulfonyloxane-4-carboxylate
SMILESCC(C)(C)OC(=O)C1(S(=O)(=O)N2CCC(CCCCOCCC(F)(F)F)CC2)CCOCC1
InChIInChI=1S/C22H38F3NO6S/c1-20(2,3)32-19(27)21(9-15-31-16-10-21)33(28,29)26-12-7-18(8-13-26)6-4-5-14-30-17-11-22(23,24)25/h18H,4-17H2,1-3H3
InChIKeyAZCJNBNMYVHJBI-UHFFFAOYSA-N
XLogP4.06
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.61
LogP ≤ 54.06
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[4-(3,3,3-trifluoropropoxy)butyl]piperidin-1-yl]sulfonyloxane-4-carboxylate?
The IUPAC name of tert-butyl 4-[4-[4-(3,3,3-trifluoropropoxy)butyl]piperidin-1-yl]sulfonyloxane-4-carboxylate (CID 21069242) is tert-butyl 4-[4-[4-(3,3,3-trifluoropropoxy)butyl]piperidin-1-yl]sulfonyloxane-4-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[4-(3,3,3-trifluoropropoxy)butyl]piperidin-1-yl]sulfonyloxane-4-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[4-(3,3,3-trifluoropropoxy)butyl]piperidin-1-yl]sulfonyloxane-4-carboxylate is CC(C)(C)OC(=O)C1(S(=O)(=O)N2CCC(CCCCOCCC(F)(F)F)CC2)CCOCC1.
What is the InChIKey of tert-butyl 4-[4-[4-(3,3,3-trifluoropropoxy)butyl]piperidin-1-yl]sulfonyloxane-4-carboxylate?
The InChIKey is AZCJNBNMYVHJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38F3NO6S/c1-20(2,3)32-19(27)21(9-15-31-16-10-21)33(28,29)26-12-7-18(8-13-26)6-4-5-14-30-17-11-22(23,24)25/h18H,4-17H2,1-3H3.
What are the key properties of tert-butyl 4-[4-[4-(3,3,3-trifluoropropoxy)butyl]piperidin-1-yl]sulfonyloxane-4-carboxylate?
tert-butyl 4-[4-[4-(3,3,3-trifluoropropoxy)butyl]piperidin-1-yl]sulfonyloxane-4-carboxylate has a molecular weight of 501.61 g/mol, XLogP of 4.06, 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-[4-(3,3,3-trifluoropropoxy)butyl]piperidin-1-yl]sulfonyloxane-4-carboxylate is sourced from PubChem (CID 21069242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).