benzyl 3-[1-(1-hydroxy-3-oxo-1H-isoindol-2-yl)-2-methoxy-2-oxoethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C26H28N2O6 — CID 68795353

About benzyl 3-[1-(1-hydroxy-3-oxo-1H-isoindol-2-yl)-2-methoxy-2-oxoethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

benzyl 3-[1-(1-hydroxy-3-oxo-1H-isoindol-2-yl)-2-methoxy-2-oxoethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 68795353) has the molecular formula C26H28N2O6 and a molecular weight of 464.52 g/mol. Its IUPAC name is benzyl 3-[1-(1-hydroxy-3-oxo-1H-isoindol-2-yl)-2-methoxy-2-oxoethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: benzyl 3-[1-(1-hydroxy-3-oxo-1H-isoindol-2-yl)-2-methoxy-2-oxoethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 68795353
• Molecular Formula: C26H28N2O6
• Molecular Weight: 464.52 g/mol
• Exact Mass: 464.19
• IUPAC Name: benzyl 3-[1-(1-hydroxy-3-oxo-1H-isoindol-2-yl)-2-methoxy-2-oxoethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
• SMILES: COC(=O)C(C1CC2CCC(C1)N2C(=O)OCc1ccccc1)N1C(=O)c2ccccc2C1O
• InChI: InChI=1S/C26H28N2O6/c1-33-25(31)22(28-23(29)20-9-5-6-10-21(20)24(28)30)17-13-18-11-12-19(14-17)27(18)26(32)34-15-16-7-3-2-4-8-16/h2-10,17-19,22-23,29H,11-15H2,1H3
• InChIKey: AHTDCEGUKLOEMM-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.52
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[1-(1-hydroxy-3-oxo-1H-isoindol-2-yl)-2-methoxy-2-oxoethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of benzyl 3-[1-(1-hydroxy-3-oxo-1H-isoindol-2-yl)-2-methoxy-2-oxoethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 68795353) is benzyl 3-[1-(1-hydroxy-3-oxo-1H-isoindol-2-yl)-2-methoxy-2-oxoethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for benzyl 3-[1-(1-hydroxy-3-oxo-1H-isoindol-2-yl)-2-methoxy-2-oxoethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for benzyl 3-[1-(1-hydroxy-3-oxo-1H-isoindol-2-yl)-2-methoxy-2-oxoethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is COC(=O)C(C1CC2CCC(C1)N2C(=O)OCc1ccccc1)N1C(=O)c2ccccc2C1O.

What is the InChIKey of benzyl 3-[1-(1-hydroxy-3-oxo-1H-isoindol-2-yl)-2-methoxy-2-oxoethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is AHTDCEGUKLOEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O6/c1-33-25(31)22(28-23(29)20-9-5-6-10-21(20)24(28)30)17-13-18-11-12-19(14-17)27(18)26(32)34-15-16-7-3-2-4-8-16/h2-10,17-19,22-23,29H,11-15H2,1H3.

What are the key properties of benzyl 3-[1-(1-hydroxy-3-oxo-1H-isoindol-2-yl)-2-methoxy-2-oxoethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

benzyl 3-[1-(1-hydroxy-3-oxo-1H-isoindol-2-yl)-2-methoxy-2-oxoethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 464.52 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-[1-(1-hydroxy-3-oxo-1H-isoindol-2-yl)-2-methoxy-2-oxoethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 68795353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).