ethyl 1-[[1-(4-methylphenyl)sulfonyloxy-4-oxoazetidin-2-yl]methyl]triazole-4-carboxylate

C16H18N4O6S — CID 122188221

IUPACethyl 1-[[1-(4-methylphenyl)sulfonyloxy-4-oxoazetidin-2-yl]methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(CC2CC(=O)N2OS(=O)(=O)c2ccc(C)cc2)nn1
InChIInChI=1S/C16H18N4O6S/c1-3-25-16(22)14-10-19(18-17-14)9-12-8-15(21)20(12)26-27(23,24)13-6-4-11(2)5-7-13/h4-7,10,12H,3,8-9H2,1-2H3
InChIKeyXMXUCTWTJWFQJB-UHFFFAOYSA-N
MW394.41 g/mol
LogP0.68
Rot. Bonds7

About ethyl 1-[[1-(4-methylphenyl)sulfonyloxy-4-oxoazetidin-2-yl]methyl]triazole-4-carboxylate

ethyl 1-[[1-(4-methylphenyl)sulfonyloxy-4-oxoazetidin-2-yl]methyl]triazole-4-carboxylate (PubChem CID 122188221) has the molecular formula C16H18N4O6S and a molecular weight of 394.41 g/mol. Its IUPAC name is ethyl 1-[[1-(4-methylphenyl)sulfonyloxy-4-oxoazetidin-2-yl]methyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[1-(4-methylphenyl)sulfonyloxy-4-oxoazetidin-2-yl]methyl]triazole-4-carboxylate
PubChem CID122188221
Molecular FormulaC16H18N4O6S
Molecular Weight394.41 g/mol
Exact Mass394.09
IUPAC Nameethyl 1-[[1-(4-methylphenyl)sulfonyloxy-4-oxoazetidin-2-yl]methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(CC2CC(=O)N2OS(=O)(=O)c2ccc(C)cc2)nn1
InChIInChI=1S/C16H18N4O6S/c1-3-25-16(22)14-10-19(18-17-14)9-12-8-15(21)20(12)26-27(23,24)13-6-4-11(2)5-7-13/h4-7,10,12H,3,8-9H2,1-2H3
InChIKeyXMXUCTWTJWFQJB-UHFFFAOYSA-N
XLogP0.68
TPSA120.69 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 1-[[1-(4-methylphenyl)sulfonyloxy-4-oxoazetidin-2-yl]methyl]triazole-4-carboxylate with MolForge

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Related Compounds

2-trimethylsilylethyl 3-[1-(4-methylphenyl)sulfonyloxy-4-oxoazetidin-2-yl]propanoate
CID 10884166
ethyl 1-[(4-methylphenyl)methyl]triazole-4-carboxylate
CID 849724
ethyl 1-[[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]triazole-4-carboxylate
CID 172906615
ethyl (3S,4R,5R)-4-amino-3,5-bis-(4-methylphenyl)sulfonyloxycyclohexene-1-carboxylate
CID 24888969
ethyl 1-[[3,5-bis[(4-ethoxycarbonyltriazol-1-yl)methyl]-2,4,6-triethylphenyl]methyl]triazole-4-carboxylate
CID 102226572
ethyl (1S,5R,6S)-7-acetyl-5-(4-methylphenyl)sulfonyloxy-7-azabicyclo[4.1.0]hept-2-ene-3-carboxylate
CID 24889142
ethyl 2-[1-(4-methylphenyl)sulfonyloxypropan-2-yl]pyrazole-3-carboxylate
CID 166888921
[(2R,3R)-3-amino-2-methylsulfanyl-4-oxoazetidin-1-yl] 4-methylbenzenesulfonate
CID 88650456
ethyl (1S,5R,6S)-5-(4-methylphenyl)sulfonyloxybicyclo[4.1.0]hept-2-ene-3-carboxylate
CID 59650090
tert-butyl (2S)-2-[2-(4-ethoxycarbonyltriazol-1-yl)ethyl]piperidine-1-carboxylate
CID 95735558
tert-butyl 2-[2-(4-ethoxycarbonyltriazol-1-yl)ethyl]piperidine-1-carboxylate
CID 66523397
ethyl 1-[2-(4-bromophenyl)-2-oxoethyl]triazole-4-carboxylate
CID 122241517

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[1-(4-methylphenyl)sulfonyloxy-4-oxoazetidin-2-yl]methyl]triazole-4-carboxylate?
The IUPAC name of ethyl 1-[[1-(4-methylphenyl)sulfonyloxy-4-oxoazetidin-2-yl]methyl]triazole-4-carboxylate (CID 122188221) is ethyl 1-[[1-(4-methylphenyl)sulfonyloxy-4-oxoazetidin-2-yl]methyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[[1-(4-methylphenyl)sulfonyloxy-4-oxoazetidin-2-yl]methyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 1-[[1-(4-methylphenyl)sulfonyloxy-4-oxoazetidin-2-yl]methyl]triazole-4-carboxylate is CCOC(=O)c1cn(CC2CC(=O)N2OS(=O)(=O)c2ccc(C)cc2)nn1.
What is the InChIKey of ethyl 1-[[1-(4-methylphenyl)sulfonyloxy-4-oxoazetidin-2-yl]methyl]triazole-4-carboxylate?
The InChIKey is XMXUCTWTJWFQJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O6S/c1-3-25-16(22)14-10-19(18-17-14)9-12-8-15(21)20(12)26-27(23,24)13-6-4-11(2)5-7-13/h4-7,10,12H,3,8-9H2,1-2H3.
What are the key properties of ethyl 1-[[1-(4-methylphenyl)sulfonyloxy-4-oxoazetidin-2-yl]methyl]triazole-4-carboxylate?
ethyl 1-[[1-(4-methylphenyl)sulfonyloxy-4-oxoazetidin-2-yl]methyl]triazole-4-carboxylate has a molecular weight of 394.41 g/mol, XLogP of 0.68, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[1-(4-methylphenyl)sulfonyloxy-4-oxoazetidin-2-yl]methyl]triazole-4-carboxylate is sourced from PubChem (CID 122188221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).