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

C20H34F3NO6S — CID 21069254

IUPACtert-butyl 4-[4-(4,4,4-trifluorobutoxymethyl)piperidin-1-yl]sulfonyloxane-4-carboxylate
SMILESCC(C)(C)OC(=O)C1(S(=O)(=O)N2CCC(COCCCC(F)(F)F)CC2)CCOCC1
InChIInChI=1S/C20H34F3NO6S/c1-18(2,3)30-17(25)19(8-13-28-14-9-19)31(26,27)24-10-5-16(6-11-24)15-29-12-4-7-20(21,22)23/h16H,4-15H2,1-3H3
InChIKeyDMSXWTULFGBBTI-UHFFFAOYSA-N
MW473.55 g/mol
LogP3.28
Rot. Bonds8

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

tert-butyl 4-[4-(4,4,4-trifluorobutoxymethyl)piperidin-1-yl]sulfonyloxane-4-carboxylate (PubChem CID 21069254) has the molecular formula C20H34F3NO6S and a molecular weight of 473.55 g/mol. Its IUPAC name is tert-butyl 4-[4-(4,4,4-trifluorobutoxymethyl)piperidin-1-yl]sulfonyloxane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(4,4,4-trifluorobutoxymethyl)piperidin-1-yl]sulfonyloxane-4-carboxylate
PubChem CID21069254
Molecular FormulaC20H34F3NO6S
Molecular Weight473.55 g/mol
Exact Mass473.21
IUPAC Nametert-butyl 4-[4-(4,4,4-trifluorobutoxymethyl)piperidin-1-yl]sulfonyloxane-4-carboxylate
SMILESCC(C)(C)OC(=O)C1(S(=O)(=O)N2CCC(COCCCC(F)(F)F)CC2)CCOCC1
InChIInChI=1S/C20H34F3NO6S/c1-18(2,3)30-17(25)19(8-13-28-14-9-19)31(26,27)24-10-5-16(6-11-24)15-29-12-4-7-20(21,22)23/h16H,4-15H2,1-3H3
InChIKeyDMSXWTULFGBBTI-UHFFFAOYSA-N
XLogP3.28
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 53.28
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-(4,4,4-trifluorobutoxymethyl)piperidin-1-yl]sulfonyloxane-4-carboxylate?
The IUPAC name of tert-butyl 4-[4-(4,4,4-trifluorobutoxymethyl)piperidin-1-yl]sulfonyloxane-4-carboxylate (CID 21069254) is tert-butyl 4-[4-(4,4,4-trifluorobutoxymethyl)piperidin-1-yl]sulfonyloxane-4-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(4,4,4-trifluorobutoxymethyl)piperidin-1-yl]sulfonyloxane-4-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(4,4,4-trifluorobutoxymethyl)piperidin-1-yl]sulfonyloxane-4-carboxylate is CC(C)(C)OC(=O)C1(S(=O)(=O)N2CCC(COCCCC(F)(F)F)CC2)CCOCC1.
What is the InChIKey of tert-butyl 4-[4-(4,4,4-trifluorobutoxymethyl)piperidin-1-yl]sulfonyloxane-4-carboxylate?
The InChIKey is DMSXWTULFGBBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34F3NO6S/c1-18(2,3)30-17(25)19(8-13-28-14-9-19)31(26,27)24-10-5-16(6-11-24)15-29-12-4-7-20(21,22)23/h16H,4-15H2,1-3H3.
What are the key properties of tert-butyl 4-[4-(4,4,4-trifluorobutoxymethyl)piperidin-1-yl]sulfonyloxane-4-carboxylate?
tert-butyl 4-[4-(4,4,4-trifluorobutoxymethyl)piperidin-1-yl]sulfonyloxane-4-carboxylate has a molecular weight of 473.55 g/mol, XLogP of 3.28, 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-(4,4,4-trifluorobutoxymethyl)piperidin-1-yl]sulfonyloxane-4-carboxylate is sourced from PubChem (CID 21069254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).