2-oxopropyl 3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoate

C20H27NO5S — CID 42970111

About 2-oxopropyl 3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoate

2-oxopropyl 3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoate (PubChem CID 42970111) has the molecular formula C20H27NO5S and a molecular weight of 393.51 g/mol. Its IUPAC name is 2-oxopropyl 3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoate.

Molecular Properties

• Compound Name: 2-oxopropyl 3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoate
• PubChem CID: 42970111
• Molecular Formula: C20H27NO5S
• Molecular Weight: 393.51 g/mol
• Exact Mass: 393.16
• IUPAC Name: 2-oxopropyl 3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoate
• SMILES: CC(=O)COC(=O)c1cccc(S(=O)(=O)N2CC3(C)CC2CC(C)(C)C3)c1
• InChI: InChI=1S/C20H27NO5S/c1-14(22)11-26-18(23)15-6-5-7-17(8-15)27(24,25)21-13-20(4)10-16(21)9-19(2,3)12-20/h5-8,16H,9-13H2,1-4H3
• InChIKey: GKFFCTNWIXGVRM-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 80.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.51
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-oxopropyl 3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoate?

The IUPAC name of 2-oxopropyl 3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoate (CID 42970111) is 2-oxopropyl 3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoate.

What is the SMILES notation for 2-oxopropyl 3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoate?

The canonical SMILES for 2-oxopropyl 3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoate is CC(=O)COC(=O)c1cccc(S(=O)(=O)N2CC3(C)CC2CC(C)(C)C3)c1.

What is the InChIKey of 2-oxopropyl 3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoate?

The InChIKey is GKFFCTNWIXGVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO5S/c1-14(22)11-26-18(23)15-6-5-7-17(8-15)27(24,25)21-13-20(4)10-16(21)9-19(2,3)12-20/h5-8,16H,9-13H2,1-4H3.

What are the key properties of 2-oxopropyl 3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoate?

2-oxopropyl 3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoate has a molecular weight of 393.51 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-oxopropyl 3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoate is sourced from PubChem (CID 42970111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).