tert-butyl 4-[methyl-[4-[(E)-8,8,8-trifluorooct-4-enyl]piperidin-1-yl]oxysulfanylamino]oxane-4-carboxylate

C24H41F3N2O4S — CID 143045234

IUPACtert-butyl 4-[methyl-[4-[(E)-8,8,8-trifluorooct-4-enyl]piperidin-1-yl]oxysulfanylamino]oxane-4-carboxylate
SMILESCN(SON1CCC(CCC/C=C/CCC(F)(F)F)CC1)C1(C(=O)OC(C)(C)C)CCOCC1
InChIInChI=1S/C24H41F3N2O4S/c1-22(2,3)32-21(30)23(14-18-31-19-15-23)28(4)34-33-29-16-11-20(12-17-29)10-8-6-5-7-9-13-24(25,26)27/h5,7,20H,6,8-19H2,1-4H3/b7-5+
InChIKeyLERXOPXOAXRRAB-FNORWQNLSA-N
MW510.66 g/mol
LogP6.08
Rot. Bonds11

About tert-butyl 4-[methyl-[4-[(E)-8,8,8-trifluorooct-4-enyl]piperidin-1-yl]oxysulfanylamino]oxane-4-carboxylate

tert-butyl 4-[methyl-[4-[(E)-8,8,8-trifluorooct-4-enyl]piperidin-1-yl]oxysulfanylamino]oxane-4-carboxylate (PubChem CID 143045234) has the molecular formula C24H41F3N2O4S and a molecular weight of 510.66 g/mol. Its IUPAC name is tert-butyl 4-[methyl-[4-[(E)-8,8,8-trifluorooct-4-enyl]piperidin-1-yl]oxysulfanylamino]oxane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[methyl-[4-[(E)-8,8,8-trifluorooct-4-enyl]piperidin-1-yl]oxysulfanylamino]oxane-4-carboxylate
PubChem CID143045234
Molecular FormulaC24H41F3N2O4S
Molecular Weight510.66 g/mol
Exact Mass510.27
IUPAC Nametert-butyl 4-[methyl-[4-[(E)-8,8,8-trifluorooct-4-enyl]piperidin-1-yl]oxysulfanylamino]oxane-4-carboxylate
SMILESCN(SON1CCC(CCC/C=C/CCC(F)(F)F)CC1)C1(C(=O)OC(C)(C)C)CCOCC1
InChIInChI=1S/C24H41F3N2O4S/c1-22(2,3)32-21(30)23(14-18-31-19-15-23)28(4)34-33-29-16-11-20(12-17-29)10-8-6-5-7-9-13-24(25,26)27/h5,7,20H,6,8-19H2,1-4H3/b7-5+
InChIKeyLERXOPXOAXRRAB-FNORWQNLSA-N
XLogP6.08
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.66
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[methyl-[4-[(E)-6,6,7,7,7-pentafluorohept-3-enyl]piperidin-1-yl]oxysulfanylamino]oxane-4-carboxylate
CID 143045220
tert-butyl 4-[4-[2-(4,4,4-trifluorobutoxy)ethyl]piperidin-1-yl]sulfonyloxane-4-carboxylate
CID 21069251
tert-butyl 4-[4-[5-(2,2,2-trifluoroethoxy)pentyl]piperidin-1-yl]sulfonyloxane-4-carboxylate
CID 21069236
tert-butyl N-methyl-N-[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]carbamate
CID 71861813
tert-butyl 4-(3,3,3-trifluoropropoxymethyl)piperidine-1-carboxylate
CID 118481409
tert-butyl 3-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]propanoate
CID 56800818
N-hydroxy-4-[4-[4-(4,4,4-trifluorobutoxy)butyl]piperidin-1-yl]sulfonyloxane-4-carboxamide
CID 21068789
(E)-2,2-difluoro-1-morpholin-4-yldec-4-en-1-one
CID 168720239
[4-(3-bromopropyl)piperidin-1-yl] 2,2-dimethylpropanoate
CID 174448950
tert-butyl 4-(2-hydroxyethyl)oxane-4-carboxylate;ethane
CID 144998191
1,1,1-trifluoro-8-(oxan-4-yl)octan-4-one
CID 114191929
N-hydroxy-N-[4-[4-(4,4,4-trifluorobutoxy)butyl]piperidin-1-yl]sulfonyloxane-4-carboxamide
CID 91513512

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[methyl-[4-[(E)-8,8,8-trifluorooct-4-enyl]piperidin-1-yl]oxysulfanylamino]oxane-4-carboxylate?
The IUPAC name of tert-butyl 4-[methyl-[4-[(E)-8,8,8-trifluorooct-4-enyl]piperidin-1-yl]oxysulfanylamino]oxane-4-carboxylate (CID 143045234) is tert-butyl 4-[methyl-[4-[(E)-8,8,8-trifluorooct-4-enyl]piperidin-1-yl]oxysulfanylamino]oxane-4-carboxylate.
What is the SMILES notation for tert-butyl 4-[methyl-[4-[(E)-8,8,8-trifluorooct-4-enyl]piperidin-1-yl]oxysulfanylamino]oxane-4-carboxylate?
The canonical SMILES for tert-butyl 4-[methyl-[4-[(E)-8,8,8-trifluorooct-4-enyl]piperidin-1-yl]oxysulfanylamino]oxane-4-carboxylate is CN(SON1CCC(CCC/C=C/CCC(F)(F)F)CC1)C1(C(=O)OC(C)(C)C)CCOCC1.
What is the InChIKey of tert-butyl 4-[methyl-[4-[(E)-8,8,8-trifluorooct-4-enyl]piperidin-1-yl]oxysulfanylamino]oxane-4-carboxylate?
The InChIKey is LERXOPXOAXRRAB-FNORWQNLSA-N. The full InChI is InChI=1S/C24H41F3N2O4S/c1-22(2,3)32-21(30)23(14-18-31-19-15-23)28(4)34-33-29-16-11-20(12-17-29)10-8-6-5-7-9-13-24(25,26)27/h5,7,20H,6,8-19H2,1-4H3/b7-5+.
What are the key properties of tert-butyl 4-[methyl-[4-[(E)-8,8,8-trifluorooct-4-enyl]piperidin-1-yl]oxysulfanylamino]oxane-4-carboxylate?
tert-butyl 4-[methyl-[4-[(E)-8,8,8-trifluorooct-4-enyl]piperidin-1-yl]oxysulfanylamino]oxane-4-carboxylate has a molecular weight of 510.66 g/mol, XLogP of 6.08, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[methyl-[4-[(E)-8,8,8-trifluorooct-4-enyl]piperidin-1-yl]oxysulfanylamino]oxane-4-carboxylate is sourced from PubChem (CID 143045234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).