tert-butyl 3-(3-methylimidazol-3-ium-1-yl)sulfonyl-1,3-diazetidine-1-carboxylate

C11H19N4O4S+ — CID 168727150

IUPACtert-butyl 3-(3-methylimidazol-3-ium-1-yl)sulfonyl-1,3-diazetidine-1-carboxylate
SMILESC[n+]1ccn(S(=O)(=O)N2CN(C(=O)OC(C)(C)C)C2)c1
InChIInChI=1S/C11H19N4O4S/c1-11(2,3)19-10(16)13-8-15(9-13)20(17,18)14-6-5-12(4)7-14/h5-7H,8-9H2,1-4H3/q+1
InChIKeyYWZKOGGEJGDDNT-UHFFFAOYSA-N
MW303.36 g/mol
LogP-0.13
Rot. Bonds2

About tert-butyl 3-(3-methylimidazol-3-ium-1-yl)sulfonyl-1,3-diazetidine-1-carboxylate

tert-butyl 3-(3-methylimidazol-3-ium-1-yl)sulfonyl-1,3-diazetidine-1-carboxylate (PubChem CID 168727150) has the molecular formula C11H19N4O4S+ and a molecular weight of 303.36 g/mol. Its IUPAC name is tert-butyl 3-(3-methylimidazol-3-ium-1-yl)sulfonyl-1,3-diazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-methylimidazol-3-ium-1-yl)sulfonyl-1,3-diazetidine-1-carboxylate
PubChem CID168727150
Molecular FormulaC11H19N4O4S+
Molecular Weight303.36 g/mol
Exact Mass303.11
IUPAC Nametert-butyl 3-(3-methylimidazol-3-ium-1-yl)sulfonyl-1,3-diazetidine-1-carboxylate
SMILESC[n+]1ccn(S(=O)(=O)N2CN(C(=O)OC(C)(C)C)C2)c1
InChIInChI=1S/C11H19N4O4S/c1-11(2,3)19-10(16)13-8-15(9-13)20(17,18)14-6-5-12(4)7-14/h5-7H,8-9H2,1-4H3/q+1
InChIKeyYWZKOGGEJGDDNT-UHFFFAOYSA-N
XLogP-0.13
TPSA75.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 5-0.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-imidazol-1-ylsulfonyl-1,3-diazetidine-1-carboxylate
CID 168727145
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
1-(3,3-difluoroazetidin-1-yl)sulfonylimidazole;1-(3,3-difluoroazetidin-1-yl)sulfonyl-3-methylimidazol-3-ium;trifluoromethanesulfonate
CID 158454189
tert-butyl 2-[methyl-(3-methylimidazol-3-ium-1-yl)amino]-2-oxoacetate
CID 10808948
tert-butyl 5-(3-methylimidazol-3-ium-1-yl)sulfonyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;trifluoromethanesulfonate
CID 86641500
tert-butyl 7-(3-methylimidazol-3-ium-1-carbonyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate iodide
CID 154652497
tert-butyl 4-chlorosulfonylpiperazine-1-carboxylate
CID 22914649
tert-butyl 2,5-dihydropyrrole-1-carboxylate;ethane
CID 143412058
tert-butyl (3R,4R,5R,6S)-3,4,5,6-tetrahydroxyazepane-1-carboxylate
CID 139845782
1-methanidylsulfonyl-3-methylimidazol-3-ium;yttrium
CID 59879815
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl 3-methylsulfonyl-2,5-dihydropyrrole-1-carboxylate
CID 170718382

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-methylimidazol-3-ium-1-yl)sulfonyl-1,3-diazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(3-methylimidazol-3-ium-1-yl)sulfonyl-1,3-diazetidine-1-carboxylate (CID 168727150) is tert-butyl 3-(3-methylimidazol-3-ium-1-yl)sulfonyl-1,3-diazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-methylimidazol-3-ium-1-yl)sulfonyl-1,3-diazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3-methylimidazol-3-ium-1-yl)sulfonyl-1,3-diazetidine-1-carboxylate is C[n+]1ccn(S(=O)(=O)N2CN(C(=O)OC(C)(C)C)C2)c1.
What is the InChIKey of tert-butyl 3-(3-methylimidazol-3-ium-1-yl)sulfonyl-1,3-diazetidine-1-carboxylate?
The InChIKey is YWZKOGGEJGDDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N4O4S/c1-11(2,3)19-10(16)13-8-15(9-13)20(17,18)14-6-5-12(4)7-14/h5-7H,8-9H2,1-4H3/q+1.
What are the key properties of tert-butyl 3-(3-methylimidazol-3-ium-1-yl)sulfonyl-1,3-diazetidine-1-carboxylate?
tert-butyl 3-(3-methylimidazol-3-ium-1-yl)sulfonyl-1,3-diazetidine-1-carboxylate has a molecular weight of 303.36 g/mol, XLogP of -0.13, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-methylimidazol-3-ium-1-yl)sulfonyl-1,3-diazetidine-1-carboxylate is sourced from PubChem (CID 168727150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).