[(2S,5R)-7-oxo-2-[[(2R,4S)-4-(tetrazol-2-yl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C13H20N8O7S — CID 137407558

About [(2S,5R)-7-oxo-2-[[(2R,4S)-4-(tetrazol-2-yl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[(2S,5R)-7-oxo-2-[[(2R,4S)-4-(tetrazol-2-yl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 137407558) has the molecular formula C13H20N8O7S and a molecular weight of 432.42 g/mol. Its IUPAC name is [(2S,5R)-7-oxo-2-[[(2R,4S)-4-(tetrazol-2-yl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [(2S,5R)-7-oxo-2-[[(2R,4S)-4-(tetrazol-2-yl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
• PubChem CID: 137407558
• Molecular Formula: C13H20N8O7S
• Molecular Weight: 432.42 g/mol
• Exact Mass: 432.12
• IUPAC Name: [(2S,5R)-7-oxo-2-[[(2R,4S)-4-(tetrazol-2-yl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
• SMILES: O=C(NOC[C@H]1C[C@H](n2ncnn2)CN1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
• InChI: InChI=1S/C13H20N8O7S/c22-12(17-27-6-8-3-10(4-14-8)21-16-7-15-18-21)11-2-1-9-5-19(11)13(23)20(9)28-29(24,25)26/h7-11,14H,1-6H2,(H,17,22)(H,24,25,26)/t8-,9-,10+,11+/m1/s1
• InChIKey: ULERWIJHCKQPIN-ZNSHCXBVSA-N
• XLogP: -2.37
• TPSA: 181.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.42
LogP ≤ 5	-2.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-[[(2R,4S)-4-(tetrazol-2-yl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?

The IUPAC name of [(2S,5R)-7-oxo-2-[[(2R,4S)-4-(tetrazol-2-yl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 137407558) is [(2S,5R)-7-oxo-2-[[(2R,4S)-4-(tetrazol-2-yl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

What is the SMILES notation for [(2S,5R)-7-oxo-2-[[(2R,4S)-4-(tetrazol-2-yl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?

The canonical SMILES for [(2S,5R)-7-oxo-2-[[(2R,4S)-4-(tetrazol-2-yl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is O=C(NOC[C@H]1C[C@H](n2ncnn2)CN1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.

What is the InChIKey of [(2S,5R)-7-oxo-2-[[(2R,4S)-4-(tetrazol-2-yl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?

The InChIKey is ULERWIJHCKQPIN-ZNSHCXBVSA-N. The full InChI is InChI=1S/C13H20N8O7S/c22-12(17-27-6-8-3-10(4-14-8)21-16-7-15-18-21)11-2-1-9-5-19(11)13(23)20(9)28-29(24,25)26/h7-11,14H,1-6H2,(H,17,22)(H,24,25,26)/t8-,9-,10+,11+/m1/s1.

What are the key properties of [(2S,5R)-7-oxo-2-[[(2R,4S)-4-(tetrazol-2-yl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?

[(2S,5R)-7-oxo-2-[[(2R,4S)-4-(tetrazol-2-yl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 432.42 g/mol, XLogP of -2.37, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,5R)-7-oxo-2-[[(2R,4S)-4-(tetrazol-2-yl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 137407558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).