tert-butyl (2S)-2-methyl-4-(3-methylimidazol-3-ium-1-yl)sulfonylpiperazine-1-carboxylate;trifluoromethanesulfonate

C15H25F3N4O7S2 — CID 126507794

IUPACtert-butyl (2S)-2-methyl-4-(3-methylimidazol-3-ium-1-yl)sulfonylpiperazine-1-carboxylate;trifluoromethanesulfonate
SMILESC[C@H]1CN(S(=O)(=O)n2cc[n+](C)c2)CCN1C(=O)OC(C)(C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C14H25N4O4S.CHF3O3S/c1-12-10-16(23(20,21)17-7-6-15(5)11-17)8-9-18(12)13(19)22-14(2,3)4;2-1(3,4)8(5,6)7/h6-7,11-12H,8-10H2,1-5H3;(H,5,6,7)/q+1;/p-1/t12-;/m0./s1
InChIKeyJCWPFDMOFRGSMH-YDALLXLXSA-M
MW494.51 g/mol
LogP0.40
Rot. Bonds2

About tert-butyl (2S)-2-methyl-4-(3-methylimidazol-3-ium-1-yl)sulfonylpiperazine-1-carboxylate;trifluoromethanesulfonate

tert-butyl (2S)-2-methyl-4-(3-methylimidazol-3-ium-1-yl)sulfonylpiperazine-1-carboxylate;trifluoromethanesulfonate (PubChem CID 126507794) has the molecular formula C15H25F3N4O7S2 and a molecular weight of 494.51 g/mol. Its IUPAC name is tert-butyl (2S)-2-methyl-4-(3-methylimidazol-3-ium-1-yl)sulfonylpiperazine-1-carboxylate;trifluoromethanesulfonate.

Molecular Properties

Compound Nametert-butyl (2S)-2-methyl-4-(3-methylimidazol-3-ium-1-yl)sulfonylpiperazine-1-carboxylate;trifluoromethanesulfonate
PubChem CID126507794
Molecular FormulaC15H25F3N4O7S2
Molecular Weight494.51 g/mol
Exact Mass494.11
IUPAC Nametert-butyl (2S)-2-methyl-4-(3-methylimidazol-3-ium-1-yl)sulfonylpiperazine-1-carboxylate;trifluoromethanesulfonate
SMILESC[C@H]1CN(S(=O)(=O)n2cc[n+](C)c2)CCN1C(=O)OC(C)(C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C14H25N4O4S.CHF3O3S/c1-12-10-16(23(20,21)17-7-6-15(5)11-17)8-9-18(12)13(19)22-14(2,3)4;2-1(3,4)8(5,6)7/h6-7,11-12H,8-10H2,1-5H3;(H,5,6,7)/q+1;/p-1/t12-;/m0./s1
InChIKeyJCWPFDMOFRGSMH-YDALLXLXSA-M
XLogP0.40
TPSA132.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.51
LogP ≤ 50.40
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

tert-butyl 3-(3-methylimidazol-3-ium-1-yl)sulfonyl-1,3-diazetidine-1-carboxylate
CID 168727150
tert-butyl 4-(3-methylimidazol-3-ium-1-yl)sulfonylpiperazine-1-carboxylate;tert-butyl 4-[(3-methylphenyl)sulfamoyl]piperazine-1-carboxylate;3-methylaniline;trifluoromethanesulfonate;hydrochloride
CID 161268854
tert-butyl (2R)-4-[4-amino-3-(trifluoromethyl)phenyl]sulfonyl-2-methylpiperazine-1-carboxylate
CID 170459178
1-(3,3-difluoroazetidin-1-yl)sulfonylimidazole;1-(3,3-difluoroazetidin-1-yl)sulfonyl-3-methylimidazol-3-ium;trifluoromethanesulfonate
CID 158454189
tert-butyl (2S)-4-[(3-chlorophenyl)methylsulfonyl]-2-methylpiperazine-1-carboxylate
CID 97177065
tert-butyl 4-methanidyl-2-methylpiperazine-1-carboxylate
CID 59347490
tert-butyl 2-methyl-4-[(2-methylphenyl)methylsulfonyl]piperazine-1-carboxylate
CID 71634951
tert-butyl 4-(3-bromophenyl)sulfonyl-2-methylpiperazine-1-carboxylate
CID 66570173
tert-butyl (2S)-2-methyl-4-[(2-methylphenyl)methylsulfonyl]piperazine-1-carboxylate
CID 97177083
tert-butyl (2S)-4-(3,5-difluorophenyl)-2-methylpiperazine-1-carboxylate
CID 134498190
4-(2-chlorophenyl)-1-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,6-dihydro-2H-pyridine;trifluoromethanesulfonate
CID 139490874
tert-butyl (2R)-2-methyl-4-[(1S,2R)-2-phenylcyclopropanecarbonyl]piperazine-1-carboxylate
CID 100624275

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-methyl-4-(3-methylimidazol-3-ium-1-yl)sulfonylpiperazine-1-carboxylate;trifluoromethanesulfonate?
The IUPAC name of tert-butyl (2S)-2-methyl-4-(3-methylimidazol-3-ium-1-yl)sulfonylpiperazine-1-carboxylate;trifluoromethanesulfonate (CID 126507794) is tert-butyl (2S)-2-methyl-4-(3-methylimidazol-3-ium-1-yl)sulfonylpiperazine-1-carboxylate;trifluoromethanesulfonate.
What is the SMILES notation for tert-butyl (2S)-2-methyl-4-(3-methylimidazol-3-ium-1-yl)sulfonylpiperazine-1-carboxylate;trifluoromethanesulfonate?
The canonical SMILES for tert-butyl (2S)-2-methyl-4-(3-methylimidazol-3-ium-1-yl)sulfonylpiperazine-1-carboxylate;trifluoromethanesulfonate is C[C@H]1CN(S(=O)(=O)n2cc[n+](C)c2)CCN1C(=O)OC(C)(C)C.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of tert-butyl (2S)-2-methyl-4-(3-methylimidazol-3-ium-1-yl)sulfonylpiperazine-1-carboxylate;trifluoromethanesulfonate?
The InChIKey is JCWPFDMOFRGSMH-YDALLXLXSA-M. The full InChI is InChI=1S/C14H25N4O4S.CHF3O3S/c1-12-10-16(23(20,21)17-7-6-15(5)11-17)8-9-18(12)13(19)22-14(2,3)4;2-1(3,4)8(5,6)7/h6-7,11-12H,8-10H2,1-5H3;(H,5,6,7)/q+1;/p-1/t12-;/m0./s1.
What are the key properties of tert-butyl (2S)-2-methyl-4-(3-methylimidazol-3-ium-1-yl)sulfonylpiperazine-1-carboxylate;trifluoromethanesulfonate?
tert-butyl (2S)-2-methyl-4-(3-methylimidazol-3-ium-1-yl)sulfonylpiperazine-1-carboxylate;trifluoromethanesulfonate has a molecular weight of 494.51 g/mol, XLogP of 0.40, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-methyl-4-(3-methylimidazol-3-ium-1-yl)sulfonylpiperazine-1-carboxylate;trifluoromethanesulfonate is sourced from PubChem (CID 126507794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).