9H-fluoren-9-ylmethyl 7-(3-methoxy-4-methylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

C31H31NO5 — CID 171947077

About 9H-fluoren-9-ylmethyl 7-(3-methoxy-4-methylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

9H-fluoren-9-ylmethyl 7-(3-methoxy-4-methylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171947077) has the molecular formula C31H31NO5 and a molecular weight of 497.59 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 7-(3-methoxy-4-methylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl 7-(3-methoxy-4-methylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
• PubChem CID: 171947077
• Molecular Formula: C31H31NO5
• Molecular Weight: 497.59 g/mol
• Exact Mass: 497.22
• IUPAC Name: 9H-fluoren-9-ylmethyl 7-(3-methoxy-4-methylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
• SMILES: COc1cc(C(=O)C2CC3COCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)ccc1C
• InChI: InChI=1S/C31H31NO5/c1-19-11-12-20(15-29(19)35-2)30(33)21-13-22-16-36-17-23(14-21)32(22)31(34)37-18-28-26-9-5-3-7-24(26)25-8-4-6-10-27(25)28/h3-12,15,21-23,28H,13-14,16-18H2,1-2H3
• InChIKey: IGPXMXFLHKNGDZ-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 65.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.59
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 9H-fluoren-9-ylmethyl 7-(3-methoxy-4-methylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171947077) is 9H-fluoren-9-ylmethyl 7-(3-methoxy-4-methylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

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

The canonical SMILES for 9H-fluoren-9-ylmethyl 7-(3-methoxy-4-methylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is COc1cc(C(=O)C2CC3COCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)ccc1C.

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

The InChIKey is IGPXMXFLHKNGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31NO5/c1-19-11-12-20(15-29(19)35-2)30(33)21-13-22-16-36-17-23(14-21)32(22)31(34)37-18-28-26-9-5-3-7-24(26)25-8-4-6-10-27(25)28/h3-12,15,21-23,28H,13-14,16-18H2,1-2H3.

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

9H-fluoren-9-ylmethyl 7-(3-methoxy-4-methylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 497.59 g/mol, XLogP of 5.61, 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-(3-methoxy-4-methylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171947077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).