9H-fluoren-9-ylmethyl 3-(4-methylpent-3-enoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

C29H33NO3 — CID 171938633

About 9H-fluoren-9-ylmethyl 3-(4-methylpent-3-enoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

9H-fluoren-9-ylmethyl 3-(4-methylpent-3-enoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171938633) has the molecular formula C29H33NO3 and a molecular weight of 443.59 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-(4-methylpent-3-enoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl 3-(4-methylpent-3-enoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
• PubChem CID: 171938633
• Molecular Formula: C29H33NO3
• Molecular Weight: 443.59 g/mol
• Exact Mass: 443.25
• IUPAC Name: 9H-fluoren-9-ylmethyl 3-(4-methylpent-3-enoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
• SMILES: CC(C)=CCC(=O)C1CC2CCCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C29H33NO3/c1-19(2)14-15-28(31)20-16-21-8-7-9-22(17-20)30(21)29(32)33-18-27-25-12-5-3-10-23(25)24-11-4-6-13-26(24)27/h3-6,10-14,20-22,27H,7-9,15-18H2,1-2H3
• InChIKey: QZJLOWDPWQKGFZ-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 46.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.59
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-(4-methylpent-3-enoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?

The IUPAC name of 9H-fluoren-9-ylmethyl 3-(4-methylpent-3-enoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171938633) is 9H-fluoren-9-ylmethyl 3-(4-methylpent-3-enoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-(4-methylpent-3-enoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?

The canonical SMILES for 9H-fluoren-9-ylmethyl 3-(4-methylpent-3-enoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is CC(C)=CCC(=O)C1CC2CCCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of 9H-fluoren-9-ylmethyl 3-(4-methylpent-3-enoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?

The InChIKey is QZJLOWDPWQKGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO3/c1-19(2)14-15-28(31)20-16-21-8-7-9-22(17-20)30(21)29(32)33-18-27-25-12-5-3-10-23(25)24-11-4-6-13-26(24)27/h3-6,10-14,20-22,27H,7-9,15-18H2,1-2H3.

What are the key properties of 9H-fluoren-9-ylmethyl 3-(4-methylpent-3-enoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?

9H-fluoren-9-ylmethyl 3-(4-methylpent-3-enoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 443.59 g/mol, XLogP of 6.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl 3-(4-methylpent-3-enoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171938633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).