tert-butyl (2R,6S)-2,6-dimethyl-4-(3-methylimidazol-3-ium-1-yl)sulfonylpiperazine-1-carboxylate;trifluoromethanesulfonate

C16H27F3N4O7S2 — CID 126508169

IUPACtert-butyl (2R,6S)-2,6-dimethyl-4-(3-methylimidazol-3-ium-1-yl)sulfonylpiperazine-1-carboxylate;trifluoromethanesulfonate
SMILESC[C@@H]1CN(S(=O)(=O)n2cc[n+](C)c2)C[C@H](C)N1C(=O)OC(C)(C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C15H27N4O4S.CHF3O3S/c1-12-9-18(24(21,22)17-8-7-16(6)11-17)10-13(2)19(12)14(20)23-15(3,4)5;2-1(3,4)8(5,6)7/h7-8,11-13H,9-10H2,1-6H3;(H,5,6,7)/q+1;/p-1/t12-,13+;
InChIKeyVGPXYZFSDALBIH-OEEJBDNKSA-M
MW508.54 g/mol
LogP0.79
Rot. Bonds2

About tert-butyl (2R,6S)-2,6-dimethyl-4-(3-methylimidazol-3-ium-1-yl)sulfonylpiperazine-1-carboxylate;trifluoromethanesulfonate

tert-butyl (2R,6S)-2,6-dimethyl-4-(3-methylimidazol-3-ium-1-yl)sulfonylpiperazine-1-carboxylate;trifluoromethanesulfonate (PubChem CID 126508169) has the molecular formula C16H27F3N4O7S2 and a molecular weight of 508.54 g/mol. Its IUPAC name is tert-butyl (2R,6S)-2,6-dimethyl-4-(3-methylimidazol-3-ium-1-yl)sulfonylpiperazine-1-carboxylate;trifluoromethanesulfonate.

Molecular Properties

Compound Nametert-butyl (2R,6S)-2,6-dimethyl-4-(3-methylimidazol-3-ium-1-yl)sulfonylpiperazine-1-carboxylate;trifluoromethanesulfonate
PubChem CID126508169
Molecular FormulaC16H27F3N4O7S2
Molecular Weight508.54 g/mol
Exact Mass508.13
IUPAC Nametert-butyl (2R,6S)-2,6-dimethyl-4-(3-methylimidazol-3-ium-1-yl)sulfonylpiperazine-1-carboxylate;trifluoromethanesulfonate
SMILESC[C@@H]1CN(S(=O)(=O)n2cc[n+](C)c2)C[C@H](C)N1C(=O)OC(C)(C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C15H27N4O4S.CHF3O3S/c1-12-9-18(24(21,22)17-8-7-16(6)11-17)10-13(2)19(12)14(20)23-15(3,4)5;2-1(3,4)8(5,6)7/h7-8,11-13H,9-10H2,1-6H3;(H,5,6,7)/q+1;/p-1/t12-,13+;
InChIKeyVGPXYZFSDALBIH-OEEJBDNKSA-M
XLogP0.79
TPSA132.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.54
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 (2R,6S)-2,6-dimethyl-4-(3-methylimidazol-3-ium-1-yl)sulfonylpiperazine-1-carboxylate;trifluoromethanesulfonate?
The IUPAC name of tert-butyl (2R,6S)-2,6-dimethyl-4-(3-methylimidazol-3-ium-1-yl)sulfonylpiperazine-1-carboxylate;trifluoromethanesulfonate (CID 126508169) is tert-butyl (2R,6S)-2,6-dimethyl-4-(3-methylimidazol-3-ium-1-yl)sulfonylpiperazine-1-carboxylate;trifluoromethanesulfonate.
What is the SMILES notation for tert-butyl (2R,6S)-2,6-dimethyl-4-(3-methylimidazol-3-ium-1-yl)sulfonylpiperazine-1-carboxylate;trifluoromethanesulfonate?
The canonical SMILES for tert-butyl (2R,6S)-2,6-dimethyl-4-(3-methylimidazol-3-ium-1-yl)sulfonylpiperazine-1-carboxylate;trifluoromethanesulfonate is C[C@@H]1CN(S(=O)(=O)n2cc[n+](C)c2)C[C@H](C)N1C(=O)OC(C)(C)C.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of tert-butyl (2R,6S)-2,6-dimethyl-4-(3-methylimidazol-3-ium-1-yl)sulfonylpiperazine-1-carboxylate;trifluoromethanesulfonate?
The InChIKey is VGPXYZFSDALBIH-OEEJBDNKSA-M. The full InChI is InChI=1S/C15H27N4O4S.CHF3O3S/c1-12-9-18(24(21,22)17-8-7-16(6)11-17)10-13(2)19(12)14(20)23-15(3,4)5;2-1(3,4)8(5,6)7/h7-8,11-13H,9-10H2,1-6H3;(H,5,6,7)/q+1;/p-1/t12-,13+;.
What are the key properties of tert-butyl (2R,6S)-2,6-dimethyl-4-(3-methylimidazol-3-ium-1-yl)sulfonylpiperazine-1-carboxylate;trifluoromethanesulfonate?
tert-butyl (2R,6S)-2,6-dimethyl-4-(3-methylimidazol-3-ium-1-yl)sulfonylpiperazine-1-carboxylate;trifluoromethanesulfonate has a molecular weight of 508.54 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 (2R,6S)-2,6-dimethyl-4-(3-methylimidazol-3-ium-1-yl)sulfonylpiperazine-1-carboxylate;trifluoromethanesulfonate is sourced from PubChem (CID 126508169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).