Recarbrio

C₁₂H₂₀N₄O₆S — CID 121301826

About Recarbrio

Recarbrio (PubChem CID 121301826) has the molecular formula C₁₂H₂₀N₄O₆S and a molecular weight of 348.38 g/mol. Its IUPAC name is [(2S,5R)-7-oxo-2-(piperidin-1-ium-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate.

Molecular Properties

• Compound Name: Recarbrio
• PubChem CID: 121301826
• Molecular Formula: C₁₂H₂₀N₄O₆S
• Molecular Weight: 348.38 g/mol
• Exact Mass: 348.11
• IUPAC Name: [(2S,5R)-7-oxo-2-(piperidin-1-ium-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
• SMILES: O=C(NC1CC[NH2+]CC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-]
• InChI: InChI=1S/C12H20N4O6S/c17-11(14-8-3-5-13-6-4-8)10-2-1-9-7-15(10)12(18)16(9)22-23(19,20)21/h8-10,13H,1-7H2,(H,14,17)(H,19,20,21)/t9-,10+/m1/s1
• InChIKey: SMOBCLHAZXOKDQ-ZJUUUORDSA-N
• XLogP: -2.51
• TPSA: 135.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	348.38
LogP ≤ 5	-2.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Recarbrio?

The IUPAC name of Recarbrio (CID 121301826) is [(2S,5R)-7-oxo-2-(piperidin-1-ium-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate.

What is the SMILES notation for Recarbrio?

The canonical SMILES for Recarbrio is O=C(NC1CC[NH2+]CC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].

What is the InChIKey of Recarbrio?

The InChIKey is SMOBCLHAZXOKDQ-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H20N4O6S/c17-11(14-8-3-5-13-6-4-8)10-2-1-9-7-15(10)12(18)16(9)22-23(19,20)21/h8-10,13H,1-7H2,(H,14,17)(H,19,20,21)/t9-,10+/m1/s1.

What are the key properties of Recarbrio?

Recarbrio has a molecular weight of 348.38 g/mol, XLogP of -2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Recarbrio is sourced from PubChem (CID 121301826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 121301826 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 5342 — approved-drug record (CC BY-SA 4.0)

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