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

C12H19N4NaO7S — CID 73386860

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

sodium [(2S,5R)-7-oxo-2-[[(2S)-pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate (PubChem CID 73386860) has the molecular formula C12H19N4NaO7S and a molecular weight of 386.36 g/mol. Its IUPAC name is sodium [(2S,5R)-7-oxo-2-[[(2S)-pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate.

Molecular Properties

• Compound Name: sodium [(2S,5R)-7-oxo-2-[[(2S)-pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
• PubChem CID: 73386860
• Molecular Formula: C12H19N4NaO7S
• Molecular Weight: 386.36 g/mol
• Exact Mass: 386.09
• IUPAC Name: sodium [(2S,5R)-7-oxo-2-[[(2S)-pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
• SMILES: O=C(NOC[C@@H]1CCCN1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C12H20N4O7S.Na/c17-11(14-22-7-8-2-1-5-13-8)10-4-3-9-6-15(10)12(18)16(9)23-24(19,20)21;/h8-10,13H,1-7H2,(H,14,17)(H,19,20,21);/q;+1/p-1/t8-,9+,10-;/m0./s1
• InChIKey: OTLHZSPXJNKYBW-JYNKJOSWSA-M
• XLogP: -4.55
• TPSA: 140.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.36
LogP ≤ 5	-4.55
H-Bond Donors ≤ 5	2
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'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium [(2S,5R)-7-oxo-2-[[(2S)-pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?

The IUPAC name of sodium [(2S,5R)-7-oxo-2-[[(2S)-pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate (CID 73386860) is sodium [(2S,5R)-7-oxo-2-[[(2S)-pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate.

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

The canonical SMILES for sodium [(2S,5R)-7-oxo-2-[[(2S)-pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate is O=C(NOC[C@@H]1CCCN1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+].

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

The InChIKey is OTLHZSPXJNKYBW-JYNKJOSWSA-M. The full InChI is InChI=1S/C12H20N4O7S.Na/c17-11(14-22-7-8-2-1-5-13-8)10-4-3-9-6-15(10)12(18)16(9)23-24(19,20)21;/h8-10,13H,1-7H2,(H,14,17)(H,19,20,21);/q;+1/p-1/t8-,9+,10-;/m0./s1.

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

sodium [(2S,5R)-7-oxo-2-[[(2S)-pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate has a molecular weight of 386.36 g/mol, XLogP of -4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for sodium [(2S,5R)-7-oxo-2-[[(2S)-pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate is sourced from PubChem (CID 73386860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).