[(2S,5R)-7-oxo-2-(piperidin-3-yloxycarbamoyl)spiro[1,6-diazabicyclo[3.2.1]octane-4,3'-oxetane]-6-yl] hydrogen sulfate

C14H22N4O8S — CID 90423289

About [(2S,5R)-7-oxo-2-(piperidin-3-yloxycarbamoyl)spiro[1,6-diazabicyclo[3.2.1]octane-4,3'-oxetane]-6-yl] hydrogen sulfate

[(2S,5R)-7-oxo-2-(piperidin-3-yloxycarbamoyl)spiro[1,6-diazabicyclo[3.2.1]octane-4,3'-oxetane]-6-yl] hydrogen sulfate (PubChem CID 90423289) has the molecular formula C14H22N4O8S and a molecular weight of 406.42 g/mol. Its IUPAC name is [(2S,5R)-7-oxo-2-(piperidin-3-yloxycarbamoyl)spiro[1,6-diazabicyclo[3.2.1]octane-4,3'-oxetane]-6-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [(2S,5R)-7-oxo-2-(piperidin-3-yloxycarbamoyl)spiro[1,6-diazabicyclo[3.2.1]octane-4,3'-oxetane]-6-yl] hydrogen sulfate
• PubChem CID: 90423289
• Molecular Formula: C14H22N4O8S
• Molecular Weight: 406.42 g/mol
• Exact Mass: 406.12
• IUPAC Name: [(2S,5R)-7-oxo-2-(piperidin-3-yloxycarbamoyl)spiro[1,6-diazabicyclo[3.2.1]octane-4,3'-oxetane]-6-yl] hydrogen sulfate
• SMILES: O=C(NOC1CCCNC1)[C@@H]1CC2(COC2)[C@@H]2CN1C(=O)N2OS(=O)(=O)O
• InChI: InChI=1S/C14H22N4O8S/c19-12(16-25-9-2-1-3-15-5-9)10-4-14(7-24-8-14)11-6-17(10)13(20)18(11)26-27(21,22)23/h9-11,15H,1-8H2,(H,16,19)(H,21,22,23)/t9?,10-,11-/m0/s1
• InChIKey: XFLLWEQKZBIWJH-DVRYWGNFSA-N
• XLogP: -1.58
• TPSA: 146.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.42
LogP ≤ 5	-1.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 [(2S,5R)-7-oxo-2-(piperidin-3-yloxycarbamoyl)spiro[1,6-diazabicyclo[3.2.1]octane-4,3'-oxetane]-6-yl] hydrogen sulfate?

The IUPAC name of [(2S,5R)-7-oxo-2-(piperidin-3-yloxycarbamoyl)spiro[1,6-diazabicyclo[3.2.1]octane-4,3'-oxetane]-6-yl] hydrogen sulfate (CID 90423289) is [(2S,5R)-7-oxo-2-(piperidin-3-yloxycarbamoyl)spiro[1,6-diazabicyclo[3.2.1]octane-4,3'-oxetane]-6-yl] hydrogen sulfate.

What is the SMILES notation for [(2S,5R)-7-oxo-2-(piperidin-3-yloxycarbamoyl)spiro[1,6-diazabicyclo[3.2.1]octane-4,3'-oxetane]-6-yl] hydrogen sulfate?

The canonical SMILES for [(2S,5R)-7-oxo-2-(piperidin-3-yloxycarbamoyl)spiro[1,6-diazabicyclo[3.2.1]octane-4,3'-oxetane]-6-yl] hydrogen sulfate is O=C(NOC1CCCNC1)[C@@H]1CC2(COC2)[C@@H]2CN1C(=O)N2OS(=O)(=O)O.

What is the InChIKey of [(2S,5R)-7-oxo-2-(piperidin-3-yloxycarbamoyl)spiro[1,6-diazabicyclo[3.2.1]octane-4,3'-oxetane]-6-yl] hydrogen sulfate?

The InChIKey is XFLLWEQKZBIWJH-DVRYWGNFSA-N. The full InChI is InChI=1S/C14H22N4O8S/c19-12(16-25-9-2-1-3-15-5-9)10-4-14(7-24-8-14)11-6-17(10)13(20)18(11)26-27(21,22)23/h9-11,15H,1-8H2,(H,16,19)(H,21,22,23)/t9?,10-,11-/m0/s1.

What are the key properties of [(2S,5R)-7-oxo-2-(piperidin-3-yloxycarbamoyl)spiro[1,6-diazabicyclo[3.2.1]octane-4,3'-oxetane]-6-yl] hydrogen sulfate?

[(2S,5R)-7-oxo-2-(piperidin-3-yloxycarbamoyl)spiro[1,6-diazabicyclo[3.2.1]octane-4,3'-oxetane]-6-yl] hydrogen sulfate has a molecular weight of 406.42 g/mol, XLogP of -1.58, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,5R)-7-oxo-2-(piperidin-3-yloxycarbamoyl)spiro[1,6-diazabicyclo[3.2.1]octane-4,3'-oxetane]-6-yl] hydrogen sulfate is sourced from PubChem (CID 90423289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).