2-[[2-(acetyloxymethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]peroxysulfonyl]ethyl 2,2-dimethylpropanoate

C17H27N3O10S — CID 166520905

IUPAC2-[[2-(acetyloxymethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]peroxysulfonyl]ethyl 2,2-dimethylpropanoate
SMILESCC(=O)OCNC(=O)C1CCC2CN1C(=O)N2OOS(=O)(=O)CCOC(=O)C(C)(C)C
InChIInChI=1S/C17H27N3O10S/c1-11(21)28-10-18-14(22)13-6-5-12-9-19(13)16(24)20(12)29-30-31(25,26)8-7-27-15(23)17(2,3)4/h12-13H,5-10H2,1-4H3,(H,18,22)
InChIKeyWRYNZZBMSKXYTD-UHFFFAOYSA-N
MW465.48 g/mol
LogP-0.33
Rot. Bonds9

About 2-[[2-(acetyloxymethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]peroxysulfonyl]ethyl 2,2-dimethylpropanoate

2-[[2-(acetyloxymethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]peroxysulfonyl]ethyl 2,2-dimethylpropanoate (PubChem CID 166520905) has the molecular formula C17H27N3O10S and a molecular weight of 465.48 g/mol. Its IUPAC name is 2-[[2-(acetyloxymethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]peroxysulfonyl]ethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name2-[[2-(acetyloxymethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]peroxysulfonyl]ethyl 2,2-dimethylpropanoate
PubChem CID166520905
Molecular FormulaC17H27N3O10S
Molecular Weight465.48 g/mol
Exact Mass465.14
IUPAC Name2-[[2-(acetyloxymethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]peroxysulfonyl]ethyl 2,2-dimethylpropanoate
SMILESCC(=O)OCNC(=O)C1CCC2CN1C(=O)N2OOS(=O)(=O)CCOC(=O)C(C)(C)C
InChIInChI=1S/C17H27N3O10S/c1-11(21)28-10-18-14(22)13-6-5-12-9-19(13)16(24)20(12)29-30-31(25,26)8-7-27-15(23)17(2,3)4/h12-13H,5-10H2,1-4H3,(H,18,22)
InChIKeyWRYNZZBMSKXYTD-UHFFFAOYSA-N
XLogP-0.33
TPSA157.85 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.48
LogP ≤ 5-0.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

[(2S,5S)-7-oxo-2-(propylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 174031772
propyl 2,6-dimethoxy-3-[[(2S,5R)-7-oxo-2-(propanoyloxymethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyl]benzoate
CID 166520895
(2S,5R)-6-methoxy-N-(2-methoxyethoxy)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 158952152
[(2S)-2-[(2,2-dimethylpropanoylamino)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90228549
ethyl 1-[[(2S,5R)-7-oxo-2-(propanoyloxymethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonylmethyl]cyclopentane-1-carboxylate
CID 166520889
5-[[(2S,5R)-7-oxo-2-(propanoyloxymethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyl]pentyl 2,6-dimethoxybenzoate
CID 166520886
ethyl 1-[[(2S,5R)-7-oxo-2-(propanoyloxymethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonylmethyl]cyclohexane-1-carboxylate
CID 166520909
(2S,5R)-6-hydroxy-N-(methylsulfonylmethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 158519234
[(2S,5R)-2-[[3-methyl-2-(methylamino)butoxy]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 86268925
butyl 3-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2-dimethylpropanoate
CID 135339047
[(2S,5R)-7-oxo-2-(phenacylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 149001630
[(2S,5R)-2-(2-aminoethoxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(propoxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 162009021

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(acetyloxymethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]peroxysulfonyl]ethyl 2,2-dimethylpropanoate?
The IUPAC name of 2-[[2-(acetyloxymethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]peroxysulfonyl]ethyl 2,2-dimethylpropanoate (CID 166520905) is 2-[[2-(acetyloxymethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]peroxysulfonyl]ethyl 2,2-dimethylpropanoate.
What is the SMILES notation for 2-[[2-(acetyloxymethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]peroxysulfonyl]ethyl 2,2-dimethylpropanoate?
The canonical SMILES for 2-[[2-(acetyloxymethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]peroxysulfonyl]ethyl 2,2-dimethylpropanoate is CC(=O)OCNC(=O)C1CCC2CN1C(=O)N2OOS(=O)(=O)CCOC(=O)C(C)(C)C.
What is the InChIKey of 2-[[2-(acetyloxymethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]peroxysulfonyl]ethyl 2,2-dimethylpropanoate?
The InChIKey is WRYNZZBMSKXYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O10S/c1-11(21)28-10-18-14(22)13-6-5-12-9-19(13)16(24)20(12)29-30-31(25,26)8-7-27-15(23)17(2,3)4/h12-13H,5-10H2,1-4H3,(H,18,22).
What are the key properties of 2-[[2-(acetyloxymethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]peroxysulfonyl]ethyl 2,2-dimethylpropanoate?
2-[[2-(acetyloxymethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]peroxysulfonyl]ethyl 2,2-dimethylpropanoate has a molecular weight of 465.48 g/mol, XLogP of -0.33, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(acetyloxymethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]peroxysulfonyl]ethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 166520905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).