7-O-benzyl 2-O-ethyl 7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate;benzyl 2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate

C32H40N2O7 — CID 157250089

About 7-O-benzyl 2-O-ethyl 7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate;benzyl 2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate

7-O-benzyl 2-O-ethyl 7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate;benzyl 2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate (PubChem CID 157250089) has the molecular formula C32H40N2O7 and a molecular weight of 564.68 g/mol. Its IUPAC name is 7-O-benzyl 2-O-ethyl 7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate;benzyl 2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate.

Molecular Properties

• Compound Name: 7-O-benzyl 2-O-ethyl 7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate;benzyl 2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
• PubChem CID: 157250089
• Molecular Formula: C32H40N2O7
• Molecular Weight: 564.68 g/mol
• Exact Mass: 564.28
• IUPAC Name: 7-O-benzyl 2-O-ethyl 7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate;benzyl 2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
• SMILES: CCOC(=O)C1CC2CCC1N2C(=O)OCc1ccccc1.O=C(OCc1ccccc1)N1C2CCC1C(CO)C2
• InChI: InChI=1S/C17H21NO4.C15H19NO3/c1-2-21-16(19)14-10-13-8-9-15(14)18(13)17(20)22-11-12-6-4-3-5-7-12;17-9-12-8-13-6-7-14(12)16(13)15(18)19-10-11-4-2-1-3-5-11/h3-7,13-15H,2,8-11H2,1H3;1-5,12-14,17H,6-10H2
• InChIKey: AWFUUVVCUZRHGM-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 105.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.68
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-O-benzyl 2-O-ethyl 7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate;benzyl 2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate?

The IUPAC name of 7-O-benzyl 2-O-ethyl 7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate;benzyl 2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate (CID 157250089) is 7-O-benzyl 2-O-ethyl 7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate;benzyl 2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate.

What is the SMILES notation for 7-O-benzyl 2-O-ethyl 7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate;benzyl 2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate?

The canonical SMILES for 7-O-benzyl 2-O-ethyl 7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate;benzyl 2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate is CCOC(=O)C1CC2CCC1N2C(=O)OCc1ccccc1.O=C(OCc1ccccc1)N1C2CCC1C(CO)C2.

What is the InChIKey of 7-O-benzyl 2-O-ethyl 7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate;benzyl 2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate?

The InChIKey is AWFUUVVCUZRHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4.C15H19NO3/c1-2-21-16(19)14-10-13-8-9-15(14)18(13)17(20)22-11-12-6-4-3-5-7-12;17-9-12-8-13-6-7-14(12)16(13)15(18)19-10-11-4-2-1-3-5-11/h3-7,13-15H,2,8-11H2,1H3;1-5,12-14,17H,6-10H2.

What are the key properties of 7-O-benzyl 2-O-ethyl 7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate;benzyl 2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate?

7-O-benzyl 2-O-ethyl 7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate;benzyl 2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate has a molecular weight of 564.68 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-O-benzyl 2-O-ethyl 7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate;benzyl 2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate is sourced from PubChem (CID 157250089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).