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

C14H23F3N4O7S2 — CID 126508861

IUPACtert-butyl 4-(3-methylimidazol-3-ium-1-yl)sulfonylpiperazine-1-carboxylate;trifluoromethanesulfonate
SMILESC[n+]1ccn(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C13H23N4O4S.CHF3O3S/c1-13(2,3)21-12(18)15-6-9-16(10-7-15)22(19,20)17-8-5-14(4)11-17;2-1(3,4)8(5,6)7/h5,8,11H,6-7,9-10H2,1-4H3;(H,5,6,7)/q+1;/p-1
InChIKeyFWVSUNGWEKSBQM-UHFFFAOYSA-M
MW480.49 g/mol
LogP0.01
Rot. Bonds2

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

tert-butyl 4-(3-methylimidazol-3-ium-1-yl)sulfonylpiperazine-1-carboxylate;trifluoromethanesulfonate (PubChem CID 126508861) has the molecular formula C14H23F3N4O7S2 and a molecular weight of 480.49 g/mol. Its IUPAC name is tert-butyl 4-(3-methylimidazol-3-ium-1-yl)sulfonylpiperazine-1-carboxylate;trifluoromethanesulfonate.

Molecular Properties

Compound Nametert-butyl 4-(3-methylimidazol-3-ium-1-yl)sulfonylpiperazine-1-carboxylate;trifluoromethanesulfonate
PubChem CID126508861
Molecular FormulaC14H23F3N4O7S2
Molecular Weight480.49 g/mol
Exact Mass480.10
IUPAC Nametert-butyl 4-(3-methylimidazol-3-ium-1-yl)sulfonylpiperazine-1-carboxylate;trifluoromethanesulfonate
SMILESC[n+]1ccn(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C13H23N4O4S.CHF3O3S/c1-13(2,3)21-12(18)15-6-9-16(10-7-15)22(19,20)17-8-5-14(4)11-17;2-1(3,4)8(5,6)7/h5,8,11H,6-7,9-10H2,1-4H3;(H,5,6,7)/q+1;/p-1
InChIKeyFWVSUNGWEKSBQM-UHFFFAOYSA-M
XLogP0.01
TPSA132.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.49
LogP ≤ 50.01
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 4-(3-methylimidazol-3-ium-1-yl)sulfonylpiperazine-1-carboxylate;trifluoromethanesulfonate?
The IUPAC name of tert-butyl 4-(3-methylimidazol-3-ium-1-yl)sulfonylpiperazine-1-carboxylate;trifluoromethanesulfonate (CID 126508861) is tert-butyl 4-(3-methylimidazol-3-ium-1-yl)sulfonylpiperazine-1-carboxylate;trifluoromethanesulfonate.
What is the SMILES notation for tert-butyl 4-(3-methylimidazol-3-ium-1-yl)sulfonylpiperazine-1-carboxylate;trifluoromethanesulfonate?
The canonical SMILES for tert-butyl 4-(3-methylimidazol-3-ium-1-yl)sulfonylpiperazine-1-carboxylate;trifluoromethanesulfonate is C[n+]1ccn(S(=O)(=O)N2CCN(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)sulfonylpiperazine-1-carboxylate;trifluoromethanesulfonate?
The InChIKey is FWVSUNGWEKSBQM-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H23N4O4S.CHF3O3S/c1-13(2,3)21-12(18)15-6-9-16(10-7-15)22(19,20)17-8-5-14(4)11-17;2-1(3,4)8(5,6)7/h5,8,11H,6-7,9-10H2,1-4H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of tert-butyl 4-(3-methylimidazol-3-ium-1-yl)sulfonylpiperazine-1-carboxylate;trifluoromethanesulfonate?
tert-butyl 4-(3-methylimidazol-3-ium-1-yl)sulfonylpiperazine-1-carboxylate;trifluoromethanesulfonate has a molecular weight of 480.49 g/mol, XLogP of 0.01, 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)sulfonylpiperazine-1-carboxylate;trifluoromethanesulfonate is sourced from PubChem (CID 126508861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).