[7-oxo-2-(piperidin-3-yloxycarbamoyl)spiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate

C14H22N4O7S — CID 123493107

About [7-oxo-2-(piperidin-3-yloxycarbamoyl)spiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate

[7-oxo-2-(piperidin-3-yloxycarbamoyl)spiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate (PubChem CID 123493107) has the molecular formula C14H22N4O7S and a molecular weight of 390.42 g/mol. Its IUPAC name is [7-oxo-2-(piperidin-3-yloxycarbamoyl)spiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [7-oxo-2-(piperidin-3-yloxycarbamoyl)spiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate
• PubChem CID: 123493107
• Molecular Formula: C14H22N4O7S
• Molecular Weight: 390.42 g/mol
• Exact Mass: 390.12
• IUPAC Name: [7-oxo-2-(piperidin-3-yloxycarbamoyl)spiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate
• SMILES: O=C(NOC1CCCNC1)C1CC2(CC2)C2CN1C(=O)N2OS(=O)(=O)O
• InChI: InChI=1S/C14H22N4O7S/c19-12(16-24-9-2-1-5-15-7-9)10-6-14(3-4-14)11-8-17(10)13(20)18(11)25-26(21,22)23/h9-11,15H,1-8H2,(H,16,19)(H,21,22,23)
• InChIKey: GBGDXSFXXMKYDV-UHFFFAOYSA-N
• XLogP: -0.82
• TPSA: 137.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.42
LogP ≤ 5	-0.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 [7-oxo-2-(piperidin-3-yloxycarbamoyl)spiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate?

The IUPAC name of [7-oxo-2-(piperidin-3-yloxycarbamoyl)spiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate (CID 123493107) is [7-oxo-2-(piperidin-3-yloxycarbamoyl)spiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate.

What is the SMILES notation for [7-oxo-2-(piperidin-3-yloxycarbamoyl)spiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate?

The canonical SMILES for [7-oxo-2-(piperidin-3-yloxycarbamoyl)spiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate is O=C(NOC1CCCNC1)C1CC2(CC2)C2CN1C(=O)N2OS(=O)(=O)O.

What is the InChIKey of [7-oxo-2-(piperidin-3-yloxycarbamoyl)spiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate?

The InChIKey is GBGDXSFXXMKYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O7S/c19-12(16-24-9-2-1-5-15-7-9)10-6-14(3-4-14)11-8-17(10)13(20)18(11)25-26(21,22)23/h9-11,15H,1-8H2,(H,16,19)(H,21,22,23).

What are the key properties of [7-oxo-2-(piperidin-3-yloxycarbamoyl)spiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate?

[7-oxo-2-(piperidin-3-yloxycarbamoyl)spiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate has a molecular weight of 390.42 g/mol, XLogP of -0.82, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [7-oxo-2-(piperidin-3-yloxycarbamoyl)spiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate is sourced from PubChem (CID 123493107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).