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

C23H27F2NO8S — CID 146557605

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

2-(2-benzoyloxy-4-tert-butyl-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1-difluoropropane-1-sulfonic acid (PubChem CID 146557605) has the molecular formula C23H27F2NO8S and a molecular weight of 515.53 g/mol. Its IUPAC name is 2-(2-benzoyloxy-4-tert-butyl-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1-difluoropropane-1-sulfonic acid.

Molecular Properties

• Compound Name: 2-(2-benzoyloxy-4-tert-butyl-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1-difluoropropane-1-sulfonic acid
• PubChem CID: 146557605
• Molecular Formula: C23H27F2NO8S
• Molecular Weight: 515.53 g/mol
• Exact Mass: 515.14
• IUPAC Name: 2-(2-benzoyloxy-4-tert-butyl-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(C)(C)C)C3C2OC(=O)c1ccccc1)C(F)(F)S(=O)(=O)O
• InChI: InChI=1S/C23H27F2NO8S/c1-11(23(24,25)35(30,31)32)33-21(29)16-14-10-13-15(16)19(27)26(22(2,3)4)17(13)18(14)34-20(28)12-8-6-5-7-9-12/h5-9,11,13-18H,10H2,1-4H3,(H,30,31,32)
• InChIKey: STPHMPIVCUOTNC-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 127.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.53
LogP ≤ 5	2.52
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-4-tert-butyl-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1-difluoropropane-1-sulfonic acid?

The IUPAC name of 2-(2-benzoyloxy-4-tert-butyl-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1-difluoropropane-1-sulfonic acid (CID 146557605) is 2-(2-benzoyloxy-4-tert-butyl-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-(2-benzoyloxy-4-tert-butyl-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1-difluoropropane-1-sulfonic acid?

The canonical SMILES for 2-(2-benzoyloxy-4-tert-butyl-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(C)(C)C)C3C2OC(=O)c1ccccc1)C(F)(F)S(=O)(=O)O.

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

The InChIKey is STPHMPIVCUOTNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2NO8S/c1-11(23(24,25)35(30,31)32)33-21(29)16-14-10-13-15(16)19(27)26(22(2,3)4)17(13)18(14)34-20(28)12-8-6-5-7-9-12/h5-9,11,13-18H,10H2,1-4H3,(H,30,31,32).

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

2-(2-benzoyloxy-4-tert-butyl-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1-difluoropropane-1-sulfonic acid has a molecular weight of 515.53 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-benzoyloxy-4-tert-butyl-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1-difluoropropane-1-sulfonic acid is sourced from PubChem (CID 146557605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).