[(2S,5R)-2-(2-aminoethoxycarbamoyl)-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate

C11H18N4O7S — CID 78426018

About [(2S,5R)-2-(2-aminoethoxycarbamoyl)-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate

[(2S,5R)-2-(2-aminoethoxycarbamoyl)-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate (PubChem CID 78426018) has the molecular formula C11H18N4O7S and a molecular weight of 350.35 g/mol. Its IUPAC name is [(2S,5R)-2-(2-aminoethoxycarbamoyl)-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [(2S,5R)-2-(2-aminoethoxycarbamoyl)-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate
• PubChem CID: 78426018
• Molecular Formula: C11H18N4O7S
• Molecular Weight: 350.35 g/mol
• Exact Mass: 350.09
• IUPAC Name: [(2S,5R)-2-(2-aminoethoxycarbamoyl)-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate
• SMILES: NCCONC(=O)[C@@H]1CC2(CC2)[C@@H]2CN1C(=O)N2OS(=O)(=O)O
• InChI: InChI=1S/C11H18N4O7S/c12-3-4-21-13-9(16)7-5-11(1-2-11)8-6-14(7)10(17)15(8)22-23(18,19)20/h7-8H,1-6,12H2,(H,13,16)(H,18,19,20)/t7-,8-/m0/s1
• InChIKey: VJKBJCUSLOQYOC-YUMQZZPRSA-N
• XLogP: -1.61
• TPSA: 151.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	350.35
LogP ≤ 5	-1.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2-(2-aminoethoxycarbamoyl)-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate?

The IUPAC name of [(2S,5R)-2-(2-aminoethoxycarbamoyl)-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate (CID 78426018) is [(2S,5R)-2-(2-aminoethoxycarbamoyl)-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate.

What is the SMILES notation for [(2S,5R)-2-(2-aminoethoxycarbamoyl)-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate?

The canonical SMILES for [(2S,5R)-2-(2-aminoethoxycarbamoyl)-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate is NCCONC(=O)[C@@H]1CC2(CC2)[C@@H]2CN1C(=O)N2OS(=O)(=O)O.

What is the InChIKey of [(2S,5R)-2-(2-aminoethoxycarbamoyl)-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate?

The InChIKey is VJKBJCUSLOQYOC-YUMQZZPRSA-N. The full InChI is InChI=1S/C11H18N4O7S/c12-3-4-21-13-9(16)7-5-11(1-2-11)8-6-14(7)10(17)15(8)22-23(18,19)20/h7-8H,1-6,12H2,(H,13,16)(H,18,19,20)/t7-,8-/m0/s1.

What are the key properties of [(2S,5R)-2-(2-aminoethoxycarbamoyl)-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate?

[(2S,5R)-2-(2-aminoethoxycarbamoyl)-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate has a molecular weight of 350.35 g/mol, XLogP of -1.61, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,5R)-2-(2-aminoethoxycarbamoyl)-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate is sourced from PubChem (CID 78426018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).