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

C19H25F2NO9S — CID 146557864

About 2-[4-acetyl-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-acetyl-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 146557864) has the molecular formula C19H25F2NO9S and a molecular weight of 481.47 g/mol. Its IUPAC name is 2-[4-acetyl-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-acetyl-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: 146557864
• Molecular Formula: C19H25F2NO9S
• Molecular Weight: 481.47 g/mol
• Exact Mass: 481.12
• IUPAC Name: 2-[4-acetyl-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(=O)N1C(=O)C2C3CC(C(OC(=O)C(C)(C)C)C31)C2C(=O)OC(C)C(F)(F)S(=O)(=O)O
• InChI: InChI=1S/C19H25F2NO9S/c1-7(19(20,21)32(27,28)29)30-16(25)12-10-6-9-11(12)15(24)22(8(2)23)13(9)14(10)31-17(26)18(3,4)5/h7,9-14H,6H2,1-5H3,(H,27,28,29)
• InChIKey: VGMSRBIFUUVUQJ-UHFFFAOYSA-N
• XLogP: 1.00
• TPSA: 144.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.47
LogP ≤ 5	1.00
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-acetyl-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-acetyl-2-(2,2-dimethylpropanoyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid (CID 146557864) is 2-[4-acetyl-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-acetyl-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-acetyl-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(=O)N1C(=O)C2C3CC(C(OC(=O)C(C)(C)C)C31)C2C(=O)OC(C)C(F)(F)S(=O)(=O)O.

What is the InChIKey of 2-[4-acetyl-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 VGMSRBIFUUVUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F2NO9S/c1-7(19(20,21)32(27,28)29)30-16(25)12-10-6-9-11(12)15(24)22(8(2)23)13(9)14(10)31-17(26)18(3,4)5/h7,9-14H,6H2,1-5H3,(H,27,28,29).

What are the key properties of 2-[4-acetyl-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-acetyl-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 481.47 g/mol, XLogP of 1.00, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-acetyl-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 146557864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).