(1S,5R)-3-[2-(2-methoxy-2-oxoethoxy)-2,2-diphenylacetyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylic acid

C25H27NO7 — CID 69231160

About (1S,5R)-3-[2-(2-methoxy-2-oxoethoxy)-2,2-diphenylacetyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylic acid

(1S,5R)-3-[2-(2-methoxy-2-oxoethoxy)-2,2-diphenylacetyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 69231160) has the molecular formula C25H27NO7 and a molecular weight of 453.49 g/mol. Its IUPAC name is (1S,5R)-3-[2-(2-methoxy-2-oxoethoxy)-2,2-diphenylacetyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

• Compound Name: (1S,5R)-3-[2-(2-methoxy-2-oxoethoxy)-2,2-diphenylacetyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylic acid
• PubChem CID: 69231160
• Molecular Formula: C25H27NO7
• Molecular Weight: 453.49 g/mol
• Exact Mass: 453.18
• IUPAC Name: (1S,5R)-3-[2-(2-methoxy-2-oxoethoxy)-2,2-diphenylacetyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylic acid
• SMILES: COC(=O)COC(C(=O)OC1C[C@H]2CC[C@@H](C1)N2C(=O)O)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H27NO7/c1-31-22(27)16-32-25(17-8-4-2-5-9-17,18-10-6-3-7-11-18)23(28)33-21-14-19-12-13-20(15-21)26(19)24(29)30/h2-11,19-21H,12-16H2,1H3,(H,29,30)/t19-,20+,21?
• InChIKey: ONHMIMCPLFEYPX-WCRBZPEASA-N
• XLogP: 3.34
• TPSA: 102.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.49
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[2-(2-methoxy-2-oxoethoxy)-2,2-diphenylacetyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylic acid?

The IUPAC name of (1S,5R)-3-[2-(2-methoxy-2-oxoethoxy)-2,2-diphenylacetyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylic acid (CID 69231160) is (1S,5R)-3-[2-(2-methoxy-2-oxoethoxy)-2,2-diphenylacetyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylic acid.

What is the SMILES notation for (1S,5R)-3-[2-(2-methoxy-2-oxoethoxy)-2,2-diphenylacetyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylic acid?

The canonical SMILES for (1S,5R)-3-[2-(2-methoxy-2-oxoethoxy)-2,2-diphenylacetyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylic acid is COC(=O)COC(C(=O)OC1C[C@H]2CC[C@@H](C1)N2C(=O)O)(c1ccccc1)c1ccccc1.

What is the InChIKey of (1S,5R)-3-[2-(2-methoxy-2-oxoethoxy)-2,2-diphenylacetyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylic acid?

The InChIKey is ONHMIMCPLFEYPX-WCRBZPEASA-N. The full InChI is InChI=1S/C25H27NO7/c1-31-22(27)16-32-25(17-8-4-2-5-9-17,18-10-6-3-7-11-18)23(28)33-21-14-19-12-13-20(15-21)26(19)24(29)30/h2-11,19-21H,12-16H2,1H3,(H,29,30)/t19-,20+,21?.

What are the key properties of (1S,5R)-3-[2-(2-methoxy-2-oxoethoxy)-2,2-diphenylacetyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylic acid?

(1S,5R)-3-[2-(2-methoxy-2-oxoethoxy)-2,2-diphenylacetyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 453.49 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5R)-3-[2-(2-methoxy-2-oxoethoxy)-2,2-diphenylacetyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 69231160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).