9H-fluoren-9-ylmethyl 7-(3-cyanopropyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

C26H26N2O3 — CID 171967211

About 9H-fluoren-9-ylmethyl 7-(3-cyanopropyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

9H-fluoren-9-ylmethyl 7-(3-cyanopropyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (PubChem CID 171967211) has the molecular formula C26H26N2O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 7-(3-cyanopropyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl 7-(3-cyanopropyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
• PubChem CID: 171967211
• Molecular Formula: C26H26N2O3
• Molecular Weight: 414.51 g/mol
• Exact Mass: 414.19
• IUPAC Name: 9H-fluoren-9-ylmethyl 7-(3-cyanopropyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
• SMILES: N#CCCCC1=CC2COCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C26H26N2O3/c27-12-6-5-7-18-13-19-15-30-16-20(14-18)28(19)26(29)31-17-25-23-10-3-1-8-21(23)22-9-2-4-11-24(22)25/h1-4,8-11,13,19-20,25H,5-7,14-17H2
• InChIKey: MEDVIIGURIXACO-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 62.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.51
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 7-(3-cyanopropyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?

The IUPAC name of 9H-fluoren-9-ylmethyl 7-(3-cyanopropyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (CID 171967211) is 9H-fluoren-9-ylmethyl 7-(3-cyanopropyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl 7-(3-cyanopropyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?

The canonical SMILES for 9H-fluoren-9-ylmethyl 7-(3-cyanopropyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is N#CCCCC1=CC2COCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of 9H-fluoren-9-ylmethyl 7-(3-cyanopropyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?

The InChIKey is MEDVIIGURIXACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O3/c27-12-6-5-7-18-13-19-15-30-16-20(14-18)28(19)26(29)31-17-25-23-10-3-1-8-21(23)22-9-2-4-11-24(22)25/h1-4,8-11,13,19-20,25H,5-7,14-17H2.

What are the key properties of 9H-fluoren-9-ylmethyl 7-(3-cyanopropyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?

9H-fluoren-9-ylmethyl 7-(3-cyanopropyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate has a molecular weight of 414.51 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl 7-(3-cyanopropyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is sourced from PubChem (CID 171967211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).