[2-[(2-methylpropan-2-yl)oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C11H19N3O7S — CID 78159505

IUPAC[2-[(2-methylpropan-2-yl)oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESCC(C)(C)ONC(=O)C1CCC2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C11H19N3O7S/c1-11(2,3)20-12-9(15)8-5-4-7-6-13(8)10(16)14(7)21-22(17,18)19/h7-8H,4-6H2,1-3H3,(H,12,15)(H,17,18,19)
InChIKeyDWOFTKGRBXANCE-UHFFFAOYSA-N
MW337.35 g/mol
LogP-0.16
Rot. Bonds4

About [2-[(2-methylpropan-2-yl)oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[2-[(2-methylpropan-2-yl)oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 78159505) has the molecular formula C11H19N3O7S and a molecular weight of 337.35 g/mol. Its IUPAC name is [2-[(2-methylpropan-2-yl)oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[2-[(2-methylpropan-2-yl)oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID78159505
Molecular FormulaC11H19N3O7S
Molecular Weight337.35 g/mol
Exact Mass337.09
IUPAC Name[2-[(2-methylpropan-2-yl)oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESCC(C)(C)ONC(=O)C1CCC2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C11H19N3O7S/c1-11(2,3)20-12-9(15)8-5-4-7-6-13(8)10(16)14(7)21-22(17,18)19/h7-8H,4-6H2,1-3H3,(H,12,15)(H,17,18,19)
InChIKeyDWOFTKGRBXANCE-UHFFFAOYSA-N
XLogP-0.16
TPSA125.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Relebactam
CID 44129647
Avibactam
CID 9835049
Avibactam Sodium
CID 24944097
Nacubactam
CID 73386748
(2S,5R)-N-[(4S)-Azepan-4-yl]-7-oxo-6-(sulfooxy)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 44183767
[(2S,5R)-2-[[(4R)-azepan-4-yl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 44183768
[(2S,5R)-7-oxo-2-[[(3R)-pyrrolidin-3-yl]carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 44183769
sulfuric acid mono-[(2S,5R)-7-oxo-2-((S)-pyrrolidin-3-ylcarbamoyl)-1,6-diaza-bicyclo[3.2.1]oct-6-yl]ester
CID 44184096
Relebactam Impurity 111
CID 44184257
[(2S,5R)-7-oxo-2-(piperidin-4-ylmethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 44184567
Relebactam Impurity 89
CID 44184715
Relebactam monohydrate
CID 76900350

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methylpropan-2-yl)oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [2-[(2-methylpropan-2-yl)oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 78159505) is [2-[(2-methylpropan-2-yl)oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [2-[(2-methylpropan-2-yl)oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [2-[(2-methylpropan-2-yl)oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is CC(C)(C)ONC(=O)C1CCC2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [2-[(2-methylpropan-2-yl)oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is DWOFTKGRBXANCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O7S/c1-11(2,3)20-12-9(15)8-5-4-7-6-13(8)10(16)14(7)21-22(17,18)19/h7-8H,4-6H2,1-3H3,(H,12,15)(H,17,18,19).
What are the key properties of [2-[(2-methylpropan-2-yl)oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[2-[(2-methylpropan-2-yl)oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 337.35 g/mol, XLogP of -0.16, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methylpropan-2-yl)oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 78159505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).