[2-[[2-(dimethylamino)-2-oxoethoxy]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C11H18N4O8S — CID 140696516

IUPAC[2-[[2-(dimethylamino)-2-oxoethoxy]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESCN(C)C(=O)CONC(=O)C1CCC2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C11H18N4O8S/c1-13(2)9(16)6-22-12-10(17)8-4-3-7-5-14(8)11(18)15(7)23-24(19,20)21/h7-8H,3-6H2,1-2H3,(H,12,17)(H,19,20,21)
InChIKeyLQVYHBXOAOKXIA-UHFFFAOYSA-N
MW366.35 g/mol
LogP-1.87
Rot. Bonds6

About [2-[[2-(dimethylamino)-2-oxoethoxy]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[2-[[2-(dimethylamino)-2-oxoethoxy]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 140696516) has the molecular formula C11H18N4O8S and a molecular weight of 366.35 g/mol. Its IUPAC name is [2-[[2-(dimethylamino)-2-oxoethoxy]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[2-[[2-(dimethylamino)-2-oxoethoxy]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID140696516
Molecular FormulaC11H18N4O8S
Molecular Weight366.35 g/mol
Exact Mass366.08
IUPAC Name[2-[[2-(dimethylamino)-2-oxoethoxy]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESCN(C)C(=O)CONC(=O)C1CCC2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C11H18N4O8S/c1-13(2)9(16)6-22-12-10(17)8-4-3-7-5-14(8)11(18)15(7)23-24(19,20)21/h7-8H,3-6H2,1-2H3,(H,12,17)(H,19,20,21)
InChIKeyLQVYHBXOAOKXIA-UHFFFAOYSA-N
XLogP-1.87
TPSA145.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.35
LogP ≤ 5-1.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

CID 161036742
CID 161036742
[2-[[4-(dimethylamino)cyclohexyl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 140619789
[(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
[(2S,5R)-2-[[3-methyl-2-(methylamino)butoxy]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 86268925
[(2S,5R)-2-[[acetyl(methyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 78426887
[(2S)-2-[2-(2-methylpropylamino)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 118086815
[(2S,5R)-7-oxo-2-[[(2S)-5-oxopyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 73387990
[2-[[(2S,4S)-4-methylpyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 166047262
[2-[[2-(1,4-diazepan-1-yl)-2-oxoethoxy]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 140696526
[(2R,5S)-2-(cyclobutyloxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 71724821
[(2S,5S)-7-oxo-2-(propylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 174031772
3,3-dimethylbutyl-[2-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxyethyl]carbamic acid
CID 118073928

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(dimethylamino)-2-oxoethoxy]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [2-[[2-(dimethylamino)-2-oxoethoxy]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 140696516) is [2-[[2-(dimethylamino)-2-oxoethoxy]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [2-[[2-(dimethylamino)-2-oxoethoxy]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [2-[[2-(dimethylamino)-2-oxoethoxy]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is CN(C)C(=O)CONC(=O)C1CCC2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [2-[[2-(dimethylamino)-2-oxoethoxy]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is LQVYHBXOAOKXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O8S/c1-13(2)9(16)6-22-12-10(17)8-4-3-7-5-14(8)11(18)15(7)23-24(19,20)21/h7-8H,3-6H2,1-2H3,(H,12,17)(H,19,20,21).
What are the key properties of [2-[[2-(dimethylamino)-2-oxoethoxy]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[2-[[2-(dimethylamino)-2-oxoethoxy]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 366.35 g/mol, XLogP of -1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(dimethylamino)-2-oxoethoxy]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 140696516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).