2-[2-(cyclobutanecarbonyloxy)-5-oxo-4-propan-2-yl-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid

C18H23F2NO8S2 — CID 153488144

About 2-[2-(cyclobutanecarbonyloxy)-5-oxo-4-propan-2-yl-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid

2-[2-(cyclobutanecarbonyloxy)-5-oxo-4-propan-2-yl-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid (PubChem CID 153488144) has the molecular formula C18H23F2NO8S2 and a molecular weight of 483.51 g/mol. Its IUPAC name is 2-[2-(cyclobutanecarbonyloxy)-5-oxo-4-propan-2-yl-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[2-(cyclobutanecarbonyloxy)-5-oxo-4-propan-2-yl-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid
• PubChem CID: 153488144
• Molecular Formula: C18H23F2NO8S2
• Molecular Weight: 483.51 g/mol
• Exact Mass: 483.08
• IUPAC Name: 2-[2-(cyclobutanecarbonyloxy)-5-oxo-4-propan-2-yl-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid
• SMILES: CC(C)N1C(=O)C2C3SC(C(OC(=O)C4CCC4)C31)C2C(=O)OCC(F)(F)S(=O)(=O)O
• InChI: InChI=1S/C18H23F2NO8S2/c1-7(2)21-11-12(29-16(23)8-4-3-5-8)14-10(9(15(21)22)13(11)30-14)17(24)28-6-18(19,20)31(25,26)27/h7-14H,3-6H2,1-2H3,(H,25,26,27)
• InChIKey: YMCACOFVJBGVRU-UHFFFAOYSA-N
• XLogP: 1.07
• TPSA: 127.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.51
LogP ≤ 5	1.07
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-[2-(cyclobutanecarbonyloxy)-5-oxo-4-propan-2-yl-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid?

The IUPAC name of 2-[2-(cyclobutanecarbonyloxy)-5-oxo-4-propan-2-yl-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid (CID 153488144) is 2-[2-(cyclobutanecarbonyloxy)-5-oxo-4-propan-2-yl-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid.

What is the SMILES notation for 2-[2-(cyclobutanecarbonyloxy)-5-oxo-4-propan-2-yl-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid?

The canonical SMILES for 2-[2-(cyclobutanecarbonyloxy)-5-oxo-4-propan-2-yl-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid is CC(C)N1C(=O)C2C3SC(C(OC(=O)C4CCC4)C31)C2C(=O)OCC(F)(F)S(=O)(=O)O.

What is the InChIKey of 2-[2-(cyclobutanecarbonyloxy)-5-oxo-4-propan-2-yl-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid?

The InChIKey is YMCACOFVJBGVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2NO8S2/c1-7(2)21-11-12(29-16(23)8-4-3-5-8)14-10(9(15(21)22)13(11)30-14)17(24)28-6-18(19,20)31(25,26)27/h7-14H,3-6H2,1-2H3,(H,25,26,27).

What are the key properties of 2-[2-(cyclobutanecarbonyloxy)-5-oxo-4-propan-2-yl-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid?

2-[2-(cyclobutanecarbonyloxy)-5-oxo-4-propan-2-yl-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid has a molecular weight of 483.51 g/mol, XLogP of 1.07, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(cyclobutanecarbonyloxy)-5-oxo-4-propan-2-yl-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid is sourced from PubChem (CID 153488144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).