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

C14H17N3O6S — CID 10108849

IUPAC[(2S,5R)-2-(benzylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESO=C(NCc1ccccc1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C14H17N3O6S/c18-13(15-8-10-4-2-1-3-5-10)12-7-6-11-9-16(12)14(19)17(11)23-24(20,21)22/h1-5,11-12H,6-9H2,(H,15,18)(H,20,21,22)/t11-,12+/m1/s1
InChIKeyZDZLZLBMGLFZKY-NEPJUHHUSA-N
MW355.37 g/mol
LogP0.31
Rot. Bonds5

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

[(2S,5R)-2-(benzylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 10108849) has the molecular formula C14H17N3O6S and a molecular weight of 355.37 g/mol. Its IUPAC name is [(2S,5R)-2-(benzylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,5R)-2-(benzylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID10108849
Molecular FormulaC14H17N3O6S
Molecular Weight355.37 g/mol
Exact Mass355.08
IUPAC Name[(2S,5R)-2-(benzylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESO=C(NCc1ccccc1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C14H17N3O6S/c18-13(15-8-10-4-2-1-3-5-10)12-7-6-11-9-16(12)14(19)17(11)23-24(20,21)22/h1-5,11-12H,6-9H2,(H,15,18)(H,20,21,22)/t11-,12+/m1/s1
InChIKeyZDZLZLBMGLFZKY-NEPJUHHUSA-N
XLogP0.31
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.37
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2-(benzylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2S,5R)-2-(benzylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 10108849) is [(2S,5R)-2-(benzylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,5R)-2-(benzylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2S,5R)-2-(benzylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is O=C(NCc1ccccc1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [(2S,5R)-2-(benzylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is ZDZLZLBMGLFZKY-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H17N3O6S/c18-13(15-8-10-4-2-1-3-5-10)12-7-6-11-9-16(12)14(19)17(11)23-24(20,21)22/h1-5,11-12H,6-9H2,(H,15,18)(H,20,21,22)/t11-,12+/m1/s1.
What are the key properties of [(2S,5R)-2-(benzylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2S,5R)-2-(benzylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 355.37 g/mol, XLogP of 0.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-2-(benzylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 10108849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).