tert-butyl 4-(3-methylimidazol-3-ium-1-yl)sulfonylpiperidine-1-carboxylate;trifluoromethanesulfonate

C15H24F3N3O7S2 — CID 177051923

IUPACtert-butyl 4-(3-methylimidazol-3-ium-1-yl)sulfonylpiperidine-1-carboxylate;trifluoromethanesulfonate
SMILESC[n+]1ccn(S(=O)(=O)C2CCN(C(=O)OC(C)(C)C)CC2)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C14H24N3O4S.CHF3O3S/c1-14(2,3)21-13(18)16-7-5-12(6-8-16)22(19,20)17-10-9-15(4)11-17;2-1(3,4)8(5,6)7/h9-12H,5-8H2,1-4H3;(H,5,6,7)/q+1;/p-1
InChIKeyJNRSTJSAKJHCDF-UHFFFAOYSA-M
MW479.50 g/mol
LogP0.94
Rot. Bonds2

About tert-butyl 4-(3-methylimidazol-3-ium-1-yl)sulfonylpiperidine-1-carboxylate;trifluoromethanesulfonate

tert-butyl 4-(3-methylimidazol-3-ium-1-yl)sulfonylpiperidine-1-carboxylate;trifluoromethanesulfonate (PubChem CID 177051923) has the molecular formula C15H24F3N3O7S2 and a molecular weight of 479.50 g/mol. Its IUPAC name is tert-butyl 4-(3-methylimidazol-3-ium-1-yl)sulfonylpiperidine-1-carboxylate;trifluoromethanesulfonate.

Molecular Properties

Compound Nametert-butyl 4-(3-methylimidazol-3-ium-1-yl)sulfonylpiperidine-1-carboxylate;trifluoromethanesulfonate
PubChem CID177051923
Molecular FormulaC15H24F3N3O7S2
Molecular Weight479.50 g/mol
Exact Mass479.10
IUPAC Nametert-butyl 4-(3-methylimidazol-3-ium-1-yl)sulfonylpiperidine-1-carboxylate;trifluoromethanesulfonate
SMILESC[n+]1ccn(S(=O)(=O)C2CCN(C(=O)OC(C)(C)C)CC2)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C14H24N3O4S.CHF3O3S/c1-14(2,3)21-13(18)16-7-5-12(6-8-16)22(19,20)17-10-9-15(4)11-17;2-1(3,4)8(5,6)7/h9-12H,5-8H2,1-4H3;(H,5,6,7)/q+1;/p-1
InChIKeyJNRSTJSAKJHCDF-UHFFFAOYSA-M
XLogP0.94
TPSA129.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.50
LogP ≤ 50.94
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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Related Compounds

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CID 126507794
CID 126507794
CID 126508034
CID 126508034
CID 126508169
CID 126508169
CID 126508229
CID 126508229
CID 126508861
CID 126508861
CID 171523933
CID 171523933
CID 171523934
CID 171523934
CID 171524202
CID 171524202
CID 178624417
CID 178624417
CID 178624430
CID 178624430

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-methylimidazol-3-ium-1-yl)sulfonylpiperidine-1-carboxylate;trifluoromethanesulfonate?
The IUPAC name of tert-butyl 4-(3-methylimidazol-3-ium-1-yl)sulfonylpiperidine-1-carboxylate;trifluoromethanesulfonate (CID 177051923) is tert-butyl 4-(3-methylimidazol-3-ium-1-yl)sulfonylpiperidine-1-carboxylate;trifluoromethanesulfonate.
What is the SMILES notation for tert-butyl 4-(3-methylimidazol-3-ium-1-yl)sulfonylpiperidine-1-carboxylate;trifluoromethanesulfonate?
The canonical SMILES for tert-butyl 4-(3-methylimidazol-3-ium-1-yl)sulfonylpiperidine-1-carboxylate;trifluoromethanesulfonate is C[n+]1ccn(S(=O)(=O)C2CCN(C(=O)OC(C)(C)C)CC2)c1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of tert-butyl 4-(3-methylimidazol-3-ium-1-yl)sulfonylpiperidine-1-carboxylate;trifluoromethanesulfonate?
The InChIKey is JNRSTJSAKJHCDF-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H24N3O4S.CHF3O3S/c1-14(2,3)21-13(18)16-7-5-12(6-8-16)22(19,20)17-10-9-15(4)11-17;2-1(3,4)8(5,6)7/h9-12H,5-8H2,1-4H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of tert-butyl 4-(3-methylimidazol-3-ium-1-yl)sulfonylpiperidine-1-carboxylate;trifluoromethanesulfonate?
tert-butyl 4-(3-methylimidazol-3-ium-1-yl)sulfonylpiperidine-1-carboxylate;trifluoromethanesulfonate has a molecular weight of 479.50 g/mol, XLogP of 0.94, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-methylimidazol-3-ium-1-yl)sulfonylpiperidine-1-carboxylate;trifluoromethanesulfonate is sourced from PubChem (CID 177051923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).