(2S,5R,6R)-6-(3-azabicyclo[3.2.2]nonan-3-ylmethylideneamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C17H25N3O3S — CID 54182377

About (2S,5R,6R)-6-(3-azabicyclo[3.2.2]nonan-3-ylmethylideneamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R,6R)-6-(3-azabicyclo[3.2.2]nonan-3-ylmethylideneamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 54182377) has the molecular formula C17H25N3O3S and a molecular weight of 351.47 g/mol. Its IUPAC name is (2S,5R,6R)-6-(3-azabicyclo[3.2.2]nonan-3-ylmethylideneamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,5R,6R)-6-(3-azabicyclo[3.2.2]nonan-3-ylmethylideneamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• PubChem CID: 54182377
• Molecular Formula: C17H25N3O3S
• Molecular Weight: 351.47 g/mol
• Exact Mass: 351.16
• IUPAC Name: (2S,5R,6R)-6-(3-azabicyclo[3.2.2]nonan-3-ylmethylideneamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• SMILES: CC1(C)S[C@@H]2[C@H](/N=C/N3CC4CCC(CC4)C3)C(=O)N2[C@H]1C(=O)O
• InChI: InChI=1S/C17H25N3O3S/c1-17(2)13(16(22)23)20-14(21)12(15(20)24-17)18-9-19-7-10-3-4-11(8-19)6-5-10/h9-13,15H,3-8H2,1-2H3,(H,22,23)/b18-9+/t10?,11?,12-,13+,15-/m1/s1
• InChIKey: PCSLJRJXZBOVSC-PPBHTNGGSA-N
• XLogP: 1.65
• TPSA: 73.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	351.47
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-6-(3-azabicyclo[3.2.2]nonan-3-ylmethylideneamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The IUPAC name of (2S,5R,6R)-6-(3-azabicyclo[3.2.2]nonan-3-ylmethylideneamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 54182377) is (2S,5R,6R)-6-(3-azabicyclo[3.2.2]nonan-3-ylmethylideneamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

What is the SMILES notation for (2S,5R,6R)-6-(3-azabicyclo[3.2.2]nonan-3-ylmethylideneamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The canonical SMILES for (2S,5R,6R)-6-(3-azabicyclo[3.2.2]nonan-3-ylmethylideneamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(C)S[C@@H]2[C@H](/N=C/N3CC4CCC(CC4)C3)C(=O)N2[C@H]1C(=O)O.

What is the InChIKey of (2S,5R,6R)-6-(3-azabicyclo[3.2.2]nonan-3-ylmethylideneamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The InChIKey is PCSLJRJXZBOVSC-PPBHTNGGSA-N. The full InChI is InChI=1S/C17H25N3O3S/c1-17(2)13(16(22)23)20-14(21)12(15(20)24-17)18-9-19-7-10-3-4-11(8-19)6-5-10/h9-13,15H,3-8H2,1-2H3,(H,22,23)/b18-9+/t10?,11?,12-,13+,15-/m1/s1.

What are the key properties of (2S,5R,6R)-6-(3-azabicyclo[3.2.2]nonan-3-ylmethylideneamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

(2S,5R,6R)-6-(3-azabicyclo[3.2.2]nonan-3-ylmethylideneamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 351.47 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R,6R)-6-(3-azabicyclo[3.2.2]nonan-3-ylmethylideneamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 54182377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).