tert-butyl 7-(3-methylimidazol-3-ium-1-yl)sulfonyl-2,7-diazaspiro[3.5]nonane-2-carboxylate;trifluoromethanesulfonate

C17H27F3N4O7S2 — CID 126508034

IUPACtert-butyl 7-(3-methylimidazol-3-ium-1-yl)sulfonyl-2,7-diazaspiro[3.5]nonane-2-carboxylate;trifluoromethanesulfonate
SMILESC[n+]1ccn(S(=O)(=O)N2CCC3(CC2)CN(C(=O)OC(C)(C)C)C3)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C16H27N4O4S.CHF3O3S/c1-15(2,3)24-14(21)18-11-16(12-18)5-7-19(8-6-16)25(22,23)20-10-9-17(4)13-20;2-1(3,4)8(5,6)7/h9-10,13H,5-8,11-12H2,1-4H3;(H,5,6,7)/q+1;/p-1
InChIKeyIGNOPVBPUAUHHX-UHFFFAOYSA-M
MW520.55 g/mol
LogP0.79
Rot. Bonds2

About tert-butyl 7-(3-methylimidazol-3-ium-1-yl)sulfonyl-2,7-diazaspiro[3.5]nonane-2-carboxylate;trifluoromethanesulfonate

tert-butyl 7-(3-methylimidazol-3-ium-1-yl)sulfonyl-2,7-diazaspiro[3.5]nonane-2-carboxylate;trifluoromethanesulfonate (PubChem CID 126508034) has the molecular formula C17H27F3N4O7S2 and a molecular weight of 520.55 g/mol. Its IUPAC name is tert-butyl 7-(3-methylimidazol-3-ium-1-yl)sulfonyl-2,7-diazaspiro[3.5]nonane-2-carboxylate;trifluoromethanesulfonate.

Molecular Properties

Compound Nametert-butyl 7-(3-methylimidazol-3-ium-1-yl)sulfonyl-2,7-diazaspiro[3.5]nonane-2-carboxylate;trifluoromethanesulfonate
PubChem CID126508034
Molecular FormulaC17H27F3N4O7S2
Molecular Weight520.55 g/mol
Exact Mass520.13
IUPAC Nametert-butyl 7-(3-methylimidazol-3-ium-1-yl)sulfonyl-2,7-diazaspiro[3.5]nonane-2-carboxylate;trifluoromethanesulfonate
SMILESC[n+]1ccn(S(=O)(=O)N2CCC3(CC2)CN(C(=O)OC(C)(C)C)C3)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C16H27N4O4S.CHF3O3S/c1-15(2,3)24-14(21)18-11-16(12-18)5-7-19(8-6-16)25(22,23)20-10-9-17(4)13-20;2-1(3,4)8(5,6)7/h9-10,13H,5-8,11-12H2,1-4H3;(H,5,6,7)/q+1;/p-1
InChIKeyIGNOPVBPUAUHHX-UHFFFAOYSA-M
XLogP0.79
TPSA132.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.55
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(3-methylimidazol-3-ium-1-yl)sulfonyl-2,7-diazaspiro[3.5]nonane-2-carboxylate;trifluoromethanesulfonate?
The IUPAC name of tert-butyl 7-(3-methylimidazol-3-ium-1-yl)sulfonyl-2,7-diazaspiro[3.5]nonane-2-carboxylate;trifluoromethanesulfonate (CID 126508034) is tert-butyl 7-(3-methylimidazol-3-ium-1-yl)sulfonyl-2,7-diazaspiro[3.5]nonane-2-carboxylate;trifluoromethanesulfonate.
What is the SMILES notation for tert-butyl 7-(3-methylimidazol-3-ium-1-yl)sulfonyl-2,7-diazaspiro[3.5]nonane-2-carboxylate;trifluoromethanesulfonate?
The canonical SMILES for tert-butyl 7-(3-methylimidazol-3-ium-1-yl)sulfonyl-2,7-diazaspiro[3.5]nonane-2-carboxylate;trifluoromethanesulfonate is C[n+]1ccn(S(=O)(=O)N2CCC3(CC2)CN(C(=O)OC(C)(C)C)C3)c1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of tert-butyl 7-(3-methylimidazol-3-ium-1-yl)sulfonyl-2,7-diazaspiro[3.5]nonane-2-carboxylate;trifluoromethanesulfonate?
The InChIKey is IGNOPVBPUAUHHX-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H27N4O4S.CHF3O3S/c1-15(2,3)24-14(21)18-11-16(12-18)5-7-19(8-6-16)25(22,23)20-10-9-17(4)13-20;2-1(3,4)8(5,6)7/h9-10,13H,5-8,11-12H2,1-4H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of tert-butyl 7-(3-methylimidazol-3-ium-1-yl)sulfonyl-2,7-diazaspiro[3.5]nonane-2-carboxylate;trifluoromethanesulfonate?
tert-butyl 7-(3-methylimidazol-3-ium-1-yl)sulfonyl-2,7-diazaspiro[3.5]nonane-2-carboxylate;trifluoromethanesulfonate has a molecular weight of 520.55 g/mol, XLogP of 0.79, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(3-methylimidazol-3-ium-1-yl)sulfonyl-2,7-diazaspiro[3.5]nonane-2-carboxylate;trifluoromethanesulfonate is sourced from PubChem (CID 126508034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).