tert-butyl 3-imidazol-1-ylsulfonyl-1,3-diazetidine-1-carboxylate

C10H16N4O4S — CID 168727145

IUPACtert-butyl 3-imidazol-1-ylsulfonyl-1,3-diazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CN(S(=O)(=O)n2ccnc2)C1
InChIInChI=1S/C10H16N4O4S/c1-10(2,3)18-9(15)12-7-14(8-12)19(16,17)13-5-4-11-6-13/h4-6H,7-8H2,1-3H3
InChIKeyABTKSTMWZJOWRB-UHFFFAOYSA-N
MW288.33 g/mol
LogP0.44
Rot. Bonds2

About tert-butyl 3-imidazol-1-ylsulfonyl-1,3-diazetidine-1-carboxylate

tert-butyl 3-imidazol-1-ylsulfonyl-1,3-diazetidine-1-carboxylate (PubChem CID 168727145) has the molecular formula C10H16N4O4S and a molecular weight of 288.33 g/mol. Its IUPAC name is tert-butyl 3-imidazol-1-ylsulfonyl-1,3-diazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-imidazol-1-ylsulfonyl-1,3-diazetidine-1-carboxylate
PubChem CID168727145
Molecular FormulaC10H16N4O4S
Molecular Weight288.33 g/mol
Exact Mass288.09
IUPAC Nametert-butyl 3-imidazol-1-ylsulfonyl-1,3-diazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CN(S(=O)(=O)n2ccnc2)C1
InChIInChI=1S/C10H16N4O4S/c1-10(2,3)18-9(15)12-7-14(8-12)19(16,17)13-5-4-11-6-13/h4-6H,7-8H2,1-3H3
InChIKeyABTKSTMWZJOWRB-UHFFFAOYSA-N
XLogP0.44
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-(imidazol-1-ylmethyl)piperazine-1-carboxylate
CID 16740567
tert-butyl (1R,5S)-7-(imidazole-1-carbonyl)-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 72697625
tert-butyl 4-chlorosulfonylpiperazine-1-carboxylate
CID 22914649
tert-butyl 2,5-dihydropyrrole-1-carboxylate;ethane
CID 143412058
tert-butyl 4-[(2-imidazol-1-ylethylamino)methyl]piperidine-1-carboxylate
CID 103730192
tert-butyl cyclopropanecarboxylate;ethane;1-methylimidazole
CID 162764253
tert-butyl (3S)-3-(imidazole-1-carbonylamino)piperidine-1-carboxylate
CID 57462892
tert-butyl 6-imidazol-1-yl-4a-methyl-1,3,4,5-tetrahydroisoquinoline-2-carboxylate
CID 163795165
tert-butyl (3aS,6aR)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 124585586
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl 4-(3-imidazol-1-ylpropoxy)-4-methylpiperidine-1-carboxylate
CID 103916001

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-imidazol-1-ylsulfonyl-1,3-diazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-imidazol-1-ylsulfonyl-1,3-diazetidine-1-carboxylate (CID 168727145) is tert-butyl 3-imidazol-1-ylsulfonyl-1,3-diazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-imidazol-1-ylsulfonyl-1,3-diazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-imidazol-1-ylsulfonyl-1,3-diazetidine-1-carboxylate is CC(C)(C)OC(=O)N1CN(S(=O)(=O)n2ccnc2)C1.
What is the InChIKey of tert-butyl 3-imidazol-1-ylsulfonyl-1,3-diazetidine-1-carboxylate?
The InChIKey is ABTKSTMWZJOWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O4S/c1-10(2,3)18-9(15)12-7-14(8-12)19(16,17)13-5-4-11-6-13/h4-6H,7-8H2,1-3H3.
What are the key properties of tert-butyl 3-imidazol-1-ylsulfonyl-1,3-diazetidine-1-carboxylate?
tert-butyl 3-imidazol-1-ylsulfonyl-1,3-diazetidine-1-carboxylate has a molecular weight of 288.33 g/mol, XLogP of 0.44, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-imidazol-1-ylsulfonyl-1,3-diazetidine-1-carboxylate is sourced from PubChem (CID 168727145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).