9H-fluoren-9-ylmethyl 7-(4-methoxy-2,5-dimethylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

C32H33NO5 — CID 171940716

About 9H-fluoren-9-ylmethyl 7-(4-methoxy-2,5-dimethylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

9H-fluoren-9-ylmethyl 7-(4-methoxy-2,5-dimethylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171940716) has the molecular formula C32H33NO5 and a molecular weight of 511.62 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 7-(4-methoxy-2,5-dimethylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl 7-(4-methoxy-2,5-dimethylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
• PubChem CID: 171940716
• Molecular Formula: C32H33NO5
• Molecular Weight: 511.62 g/mol
• Exact Mass: 511.24
• IUPAC Name: 9H-fluoren-9-ylmethyl 7-(4-methoxy-2,5-dimethylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
• SMILES: COc1cc(C)c(C(=O)C2CC3COCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)cc1C
• InChI: InChI=1S/C32H33NO5/c1-19-13-30(36-3)20(2)12-28(19)31(34)21-14-22-16-37-17-23(15-21)33(22)32(35)38-18-29-26-10-6-4-8-24(26)25-9-5-7-11-27(25)29/h4-13,21-23,29H,14-18H2,1-3H3
• InChIKey: WGJJQAADQZEVRK-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 65.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.62
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 7-(4-methoxy-2,5-dimethylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?

The IUPAC name of 9H-fluoren-9-ylmethyl 7-(4-methoxy-2,5-dimethylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171940716) is 9H-fluoren-9-ylmethyl 7-(4-methoxy-2,5-dimethylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl 7-(4-methoxy-2,5-dimethylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?

The canonical SMILES for 9H-fluoren-9-ylmethyl 7-(4-methoxy-2,5-dimethylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is COc1cc(C)c(C(=O)C2CC3COCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)cc1C.

What is the InChIKey of 9H-fluoren-9-ylmethyl 7-(4-methoxy-2,5-dimethylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?

The InChIKey is WGJJQAADQZEVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33NO5/c1-19-13-30(36-3)20(2)12-28(19)31(34)21-14-22-16-37-17-23(15-21)33(22)32(35)38-18-29-26-10-6-4-8-24(26)25-9-5-7-11-27(25)29/h4-13,21-23,29H,14-18H2,1-3H3.

What are the key properties of 9H-fluoren-9-ylmethyl 7-(4-methoxy-2,5-dimethylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?

9H-fluoren-9-ylmethyl 7-(4-methoxy-2,5-dimethylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 511.62 g/mol, XLogP of 5.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl 7-(4-methoxy-2,5-dimethylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171940716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).