[(2R,5S)-2-(cyclobutyloxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C11H17N3O7S — CID 71724821

IUPAC[(2R,5S)-2-(cyclobutyloxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESO=C(NOC1CCC1)[C@H]1CC[C@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C11H17N3O7S/c15-10(12-20-8-2-1-3-8)9-5-4-7-6-13(9)11(16)14(7)21-22(17,18)19/h7-9H,1-6H2,(H,12,15)(H,17,18,19)/t7-,9+/m0/s1
InChIKeyXSWCBEHWKIZRGA-IONNQARKSA-N
MW335.34 g/mol
LogP-0.41
Rot. Bonds5

About [(2R,5S)-2-(cyclobutyloxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[(2R,5S)-2-(cyclobutyloxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 71724821) has the molecular formula C11H17N3O7S and a molecular weight of 335.34 g/mol. Its IUPAC name is [(2R,5S)-2-(cyclobutyloxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2R,5S)-2-(cyclobutyloxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID71724821
Molecular FormulaC11H17N3O7S
Molecular Weight335.34 g/mol
Exact Mass335.08
IUPAC Name[(2R,5S)-2-(cyclobutyloxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESO=C(NOC1CCC1)[C@H]1CC[C@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C11H17N3O7S/c15-10(12-20-8-2-1-3-8)9-5-4-7-6-13(9)11(16)14(7)21-22(17,18)19/h7-9H,1-6H2,(H,12,15)(H,17,18,19)/t7-,9+/m0/s1
InChIKeyXSWCBEHWKIZRGA-IONNQARKSA-N
XLogP-0.41
TPSA125.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.34
LogP ≤ 5-0.41
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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Frequently Asked Questions

What is the IUPAC name of [(2R,5S)-2-(cyclobutyloxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2R,5S)-2-(cyclobutyloxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 71724821) is [(2R,5S)-2-(cyclobutyloxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2R,5S)-2-(cyclobutyloxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2R,5S)-2-(cyclobutyloxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is O=C(NOC1CCC1)[C@H]1CC[C@H]2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [(2R,5S)-2-(cyclobutyloxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is XSWCBEHWKIZRGA-IONNQARKSA-N. The full InChI is InChI=1S/C11H17N3O7S/c15-10(12-20-8-2-1-3-8)9-5-4-7-6-13(9)11(16)14(7)21-22(17,18)19/h7-9H,1-6H2,(H,12,15)(H,17,18,19)/t7-,9+/m0/s1.
What are the key properties of [(2R,5S)-2-(cyclobutyloxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2R,5S)-2-(cyclobutyloxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 335.34 g/mol, XLogP of -0.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5S)-2-(cyclobutyloxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 71724821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).