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

C22H25F2NO8S — CID 146557876

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

2-(2-benzoyloxy-5-oxo-4-propan-2-yl-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1-difluoropropane-1-sulfonic acid (PubChem CID 146557876) has the molecular formula C22H25F2NO8S and a molecular weight of 501.50 g/mol. Its IUPAC name is 2-(2-benzoyloxy-5-oxo-4-propan-2-yl-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1-difluoropropane-1-sulfonic acid.

Molecular Properties

• Compound Name: 2-(2-benzoyloxy-5-oxo-4-propan-2-yl-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1-difluoropropane-1-sulfonic acid
• PubChem CID: 146557876
• Molecular Formula: C22H25F2NO8S
• Molecular Weight: 501.50 g/mol
• Exact Mass: 501.13
• IUPAC Name: 2-(2-benzoyloxy-5-oxo-4-propan-2-yl-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1-difluoropropane-1-sulfonic acid
• SMILES: CC(C)N1C(=O)C2C3CC(C(OC(=O)c4ccccc4)C31)C2C(=O)OC(C)C(F)(F)S(=O)(=O)O
• InChI: InChI=1S/C22H25F2NO8S/c1-10(2)25-17-13-9-14(18(17)33-20(27)12-7-5-4-6-8-12)16(15(13)19(25)26)21(28)32-11(3)22(23,24)34(29,30)31/h4-8,10-11,13-18H,9H2,1-3H3,(H,29,30,31)
• InChIKey: PWVSESKMUDZHAZ-UHFFFAOYSA-N
• XLogP: 2.13
• TPSA: 127.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.50
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-(2-benzoyloxy-5-oxo-4-propan-2-yl-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1-difluoropropane-1-sulfonic acid (CID 146557876) is 2-(2-benzoyloxy-5-oxo-4-propan-2-yl-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1-difluoropropane-1-sulfonic acid.

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

The canonical SMILES for 2-(2-benzoyloxy-5-oxo-4-propan-2-yl-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1-difluoropropane-1-sulfonic acid is CC(C)N1C(=O)C2C3CC(C(OC(=O)c4ccccc4)C31)C2C(=O)OC(C)C(F)(F)S(=O)(=O)O.

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

The InChIKey is PWVSESKMUDZHAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2NO8S/c1-10(2)25-17-13-9-14(18(17)33-20(27)12-7-5-4-6-8-12)16(15(13)19(25)26)21(28)32-11(3)22(23,24)34(29,30)31/h4-8,10-11,13-18H,9H2,1-3H3,(H,29,30,31).

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

2-(2-benzoyloxy-5-oxo-4-propan-2-yl-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1-difluoropropane-1-sulfonic acid has a molecular weight of 501.50 g/mol, XLogP of 2.13, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-benzoyloxy-5-oxo-4-propan-2-yl-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1-difluoropropane-1-sulfonic acid is sourced from PubChem (CID 146557876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).