(2S,5R)-6-hydroxysulfanyloxy-N-(2-methyl-2-azaspiro[3.3]heptan-6-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide

C₁₄H₂₂N₄O₄S — CID 131981717

About (2S,5R)-6-hydroxysulfanyloxy-N-(2-methyl-2-azaspiro[3.3]heptan-6-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide

(2S,5R)-6-hydroxysulfanyloxy-N-(2-methyl-2-azaspiro[3.3]heptan-6-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide (PubChem CID 131981717) has the molecular formula C₁₄H₂₂N₄O₄S and a molecular weight of 342.42 g/mol. Its IUPAC name is (2S,5R)-6-hydroxysulfanyloxy-N-(2-methyl-2-azaspiro[3.3]heptan-6-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide.

Molecular Properties

• Compound Name: (2S,5R)-6-hydroxysulfanyloxy-N-(2-methyl-2-azaspiro[3.3]heptan-6-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
• PubChem CID: 131981717
• Molecular Formula: C₁₄H₂₂N₄O₄S
• Molecular Weight: 342.42 g/mol
• Exact Mass: 342.14
• IUPAC Name: (2S,5R)-6-hydroxysulfanyloxy-N-(2-methyl-2-azaspiro[3.3]heptan-6-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
• SMILES: CN1CC2(CC(NC(=O)[C@@H]3CC[C@@H]4CN3C(=O)N4OSO)C2)C1
• InChI: InChI=1S/C14H22N4O4S/c1-16-7-14(8-16)4-9(5-14)15-12(19)11-3-2-10-6-17(11)13(20)18(10)22-23-21/h9-11,21H,2-8H2,1H3,(H,15,19)/t10-,11+/m1/s1
• InChIKey: SXVHGHYGZUCRLP-MNOVXSKESA-N
• XLogP: 0.52
• TPSA: 85.35 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	342.42
LogP ≤ 5	0.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-6-hydroxysulfanyloxy-N-(2-methyl-2-azaspiro[3.3]heptan-6-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide?

The IUPAC name of (2S,5R)-6-hydroxysulfanyloxy-N-(2-methyl-2-azaspiro[3.3]heptan-6-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide (CID 131981717) is (2S,5R)-6-hydroxysulfanyloxy-N-(2-methyl-2-azaspiro[3.3]heptan-6-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide.

What is the SMILES notation for (2S,5R)-6-hydroxysulfanyloxy-N-(2-methyl-2-azaspiro[3.3]heptan-6-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide?

The canonical SMILES for (2S,5R)-6-hydroxysulfanyloxy-N-(2-methyl-2-azaspiro[3.3]heptan-6-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide is CN1CC2(CC(NC(=O)[C@@H]3CC[C@@H]4CN3C(=O)N4OSO)C2)C1.

What is the InChIKey of (2S,5R)-6-hydroxysulfanyloxy-N-(2-methyl-2-azaspiro[3.3]heptan-6-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide?

The InChIKey is SXVHGHYGZUCRLP-MNOVXSKESA-N. The full InChI is InChI=1S/C14H22N4O4S/c1-16-7-14(8-16)4-9(5-14)15-12(19)11-3-2-10-6-17(11)13(20)18(10)22-23-21/h9-11,21H,2-8H2,1H3,(H,15,19)/t10-,11+/m1/s1.

What are the key properties of (2S,5R)-6-hydroxysulfanyloxy-N-(2-methyl-2-azaspiro[3.3]heptan-6-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide?

(2S,5R)-6-hydroxysulfanyloxy-N-(2-methyl-2-azaspiro[3.3]heptan-6-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide has a molecular weight of 342.42 g/mol, XLogP of 0.52, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R)-6-hydroxysulfanyloxy-N-(2-methyl-2-azaspiro[3.3]heptan-6-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide is sourced from PubChem (CID 131981717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 131981717 — identifiers, structure, computed properties (public domain)

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