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

C27H29F2NO8S — CID 146557603

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

2-[4-tert-butyl-2-(naphthalene-1-carbonyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid (PubChem CID 146557603) has the molecular formula C27H29F2NO8S and a molecular weight of 565.59 g/mol. Its IUPAC name is 2-[4-tert-butyl-2-(naphthalene-1-carbonyloxy)-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-tert-butyl-2-(naphthalene-1-carbonyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid
• PubChem CID: 146557603
• Molecular Formula: C27H29F2NO8S
• Molecular Weight: 565.59 g/mol
• Exact Mass: 565.16
• IUPAC Name: 2-[4-tert-butyl-2-(naphthalene-1-carbonyloxy)-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)c1cccc2ccccc12)C(F)(F)S(=O)(=O)O
• InChI: InChI=1S/C27H29F2NO8S/c1-13(27(28,29)39(34,35)36)37-25(33)20-18-12-17-19(20)23(31)30(26(2,3)4)21(17)22(18)38-24(32)16-11-7-9-14-8-5-6-10-15(14)16/h5-11,13,17-22H,12H2,1-4H3,(H,34,35,36)
• InChIKey: HOWNWWVEDVKDGU-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 127.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.59
LogP ≤ 5	3.67
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-[4-tert-butyl-2-(naphthalene-1-carbonyloxy)-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-tert-butyl-2-(naphthalene-1-carbonyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid (CID 146557603) is 2-[4-tert-butyl-2-(naphthalene-1-carbonyloxy)-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-tert-butyl-2-(naphthalene-1-carbonyloxy)-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-tert-butyl-2-(naphthalene-1-carbonyloxy)-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)c1cccc2ccccc12)C(F)(F)S(=O)(=O)O.

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

The InChIKey is HOWNWWVEDVKDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2NO8S/c1-13(27(28,29)39(34,35)36)37-25(33)20-18-12-17-19(20)23(31)30(26(2,3)4)21(17)22(18)38-24(32)16-11-7-9-14-8-5-6-10-15(14)16/h5-11,13,17-22H,12H2,1-4H3,(H,34,35,36).

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

2-[4-tert-butyl-2-(naphthalene-1-carbonyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid has a molecular weight of 565.59 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-tert-butyl-2-(naphthalene-1-carbonyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid is sourced from PubChem (CID 146557603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).