2-[4-(2,2-dimethylpropanoyl)-2-(2,2-dimethylpropanoyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid

C22H31F2NO9S — CID 146557969

About 2-[4-(2,2-dimethylpropanoyl)-2-(2,2-dimethylpropanoyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid

2-[4-(2,2-dimethylpropanoyl)-2-(2,2-dimethylpropanoyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid (PubChem CID 146557969) has the molecular formula C22H31F2NO9S and a molecular weight of 523.55 g/mol. Its IUPAC name is 2-[4-(2,2-dimethylpropanoyl)-2-(2,2-dimethylpropanoyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid.

Molecular Properties

• Compound Name: 2-[4-(2,2-dimethylpropanoyl)-2-(2,2-dimethylpropanoyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid
• PubChem CID: 146557969
• Molecular Formula: C22H31F2NO9S
• Molecular Weight: 523.55 g/mol
• Exact Mass: 523.17
• IUPAC Name: 2-[4-(2,2-dimethylpropanoyl)-2-(2,2-dimethylpropanoyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid
• SMILES: CC(OC(=O)C1C2CC3C1C(=O)N(C(=O)C(C)(C)C)C3C2OC(=O)C(C)(C)C)C(F)(F)S(=O)(=O)O
• InChI: InChI=1S/C22H31F2NO9S/c1-9(22(23,24)35(30,31)32)33-17(27)13-11-8-10-12(13)16(26)25(18(28)20(2,3)4)14(10)15(11)34-19(29)21(5,6)7/h9-15H,8H2,1-7H3,(H,30,31,32)
• InChIKey: BAQBGUVIQNIRJJ-UHFFFAOYSA-N
• XLogP: 2.02
• TPSA: 144.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.55
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,2-dimethylpropanoyl)-2-(2,2-dimethylpropanoyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid?

The IUPAC name of 2-[4-(2,2-dimethylpropanoyl)-2-(2,2-dimethylpropanoyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid (CID 146557969) is 2-[4-(2,2-dimethylpropanoyl)-2-(2,2-dimethylpropanoyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid.

What is the SMILES notation for 2-[4-(2,2-dimethylpropanoyl)-2-(2,2-dimethylpropanoyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid?

The canonical SMILES for 2-[4-(2,2-dimethylpropanoyl)-2-(2,2-dimethylpropanoyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid is CC(OC(=O)C1C2CC3C1C(=O)N(C(=O)C(C)(C)C)C3C2OC(=O)C(C)(C)C)C(F)(F)S(=O)(=O)O.

What is the InChIKey of 2-[4-(2,2-dimethylpropanoyl)-2-(2,2-dimethylpropanoyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid?

The InChIKey is BAQBGUVIQNIRJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F2NO9S/c1-9(22(23,24)35(30,31)32)33-17(27)13-11-8-10-12(13)16(26)25(18(28)20(2,3)4)14(10)15(11)34-19(29)21(5,6)7/h9-15H,8H2,1-7H3,(H,30,31,32).

What are the key properties of 2-[4-(2,2-dimethylpropanoyl)-2-(2,2-dimethylpropanoyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid?

2-[4-(2,2-dimethylpropanoyl)-2-(2,2-dimethylpropanoyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid has a molecular weight of 523.55 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2,2-dimethylpropanoyl)-2-(2,2-dimethylpropanoyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid is sourced from PubChem (CID 146557969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).