[(1S,2S,3S,5R)-2-[2-(6-methoxynaphthalen-2-yl)propanoyloxymethyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate

C30H33NO5 — CID 58753239

About [(1S,2S,3S,5R)-2-[2-(6-methoxynaphthalen-2-yl)propanoyloxymethyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate

[(1S,2S,3S,5R)-2-[2-(6-methoxynaphthalen-2-yl)propanoyloxymethyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate (PubChem CID 58753239) has the molecular formula C30H33NO5 and a molecular weight of 487.60 g/mol. Its IUPAC name is [(1S,2S,3S,5R)-2-[2-(6-methoxynaphthalen-2-yl)propanoyloxymethyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(1S,2S,3S,5R)-2-[2-(6-methoxynaphthalen-2-yl)propanoyloxymethyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate
• PubChem CID: 58753239
• Molecular Formula: C30H33NO5
• Molecular Weight: 487.60 g/mol
• Exact Mass: 487.24
• IUPAC Name: [(1S,2S,3S,5R)-2-[2-(6-methoxynaphthalen-2-yl)propanoyloxymethyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate
• SMILES: COc1ccc2cc(C(C)C(=O)OC[C@H]3[C@@H](OC(=O)c4ccccc4)C[C@H]4CC[C@@H]3N4C)ccc2c1
• InChI: InChI=1S/C30H33NO5/c1-19(21-9-10-23-16-25(34-3)13-11-22(23)15-21)29(32)35-18-26-27-14-12-24(31(27)2)17-28(26)36-30(33)20-7-5-4-6-8-20/h4-11,13,15-16,19,24,26-28H,12,14,17-18H2,1-3H3/t19?,24-,26-,27+,28+/m1/s1
• InChIKey: VGQDBGWGRXDGBL-NOWVDEJYSA-N
• XLogP: 5.20
• TPSA: 65.07 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.60
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,5R)-2-[2-(6-methoxynaphthalen-2-yl)propanoyloxymethyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate?

The IUPAC name of [(1S,2S,3S,5R)-2-[2-(6-methoxynaphthalen-2-yl)propanoyloxymethyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate (CID 58753239) is [(1S,2S,3S,5R)-2-[2-(6-methoxynaphthalen-2-yl)propanoyloxymethyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate.

What is the SMILES notation for [(1S,2S,3S,5R)-2-[2-(6-methoxynaphthalen-2-yl)propanoyloxymethyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate?

The canonical SMILES for [(1S,2S,3S,5R)-2-[2-(6-methoxynaphthalen-2-yl)propanoyloxymethyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate is COc1ccc2cc(C(C)C(=O)OC[C@H]3[C@@H](OC(=O)c4ccccc4)C[C@H]4CC[C@@H]3N4C)ccc2c1.

What is the InChIKey of [(1S,2S,3S,5R)-2-[2-(6-methoxynaphthalen-2-yl)propanoyloxymethyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate?

The InChIKey is VGQDBGWGRXDGBL-NOWVDEJYSA-N. The full InChI is InChI=1S/C30H33NO5/c1-19(21-9-10-23-16-25(34-3)13-11-22(23)15-21)29(32)35-18-26-27-14-12-24(31(27)2)17-28(26)36-30(33)20-7-5-4-6-8-20/h4-11,13,15-16,19,24,26-28H,12,14,17-18H2,1-3H3/t19?,24-,26-,27+,28+/m1/s1.

What are the key properties of [(1S,2S,3S,5R)-2-[2-(6-methoxynaphthalen-2-yl)propanoyloxymethyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate?

[(1S,2S,3S,5R)-2-[2-(6-methoxynaphthalen-2-yl)propanoyloxymethyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate has a molecular weight of 487.60 g/mol, XLogP of 5.20, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3S,5R)-2-[2-(6-methoxynaphthalen-2-yl)propanoyloxymethyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate is sourced from PubChem (CID 58753239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).