9H-fluoren-9-ylmethyl 3-hydroxy-3-undec-10-enyl-9-azabicyclo[3.3.1]nonane-9-carboxylate

C34H45NO3 — CID 171962653

About 9H-fluoren-9-ylmethyl 3-hydroxy-3-undec-10-enyl-9-azabicyclo[3.3.1]nonane-9-carboxylate

9H-fluoren-9-ylmethyl 3-hydroxy-3-undec-10-enyl-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171962653) has the molecular formula C34H45NO3 and a molecular weight of 515.74 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-hydroxy-3-undec-10-enyl-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl 3-hydroxy-3-undec-10-enyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
• PubChem CID: 171962653
• Molecular Formula: C34H45NO3
• Molecular Weight: 515.74 g/mol
• Exact Mass: 515.34
• IUPAC Name: 9H-fluoren-9-ylmethyl 3-hydroxy-3-undec-10-enyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
• SMILES: C=CCCCCCCCCCC1(O)CC2CCCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C34H45NO3/c1-2-3-4-5-6-7-8-9-14-22-34(37)23-26-16-15-17-27(24-34)35(26)33(36)38-25-32-30-20-12-10-18-28(30)29-19-11-13-21-31(29)32/h2,10-13,18-21,26-27,32,37H,1,3-9,14-17,22-25H2
• InChIKey: OCRNCIQJCPBRKE-UHFFFAOYSA-N
• XLogP: 8.38
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.74
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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 3-hydroxy-3-undec-10-enyl-9-azabicyclo[3.3.1]nonane-9-carboxylate?

The IUPAC name of 9H-fluoren-9-ylmethyl 3-hydroxy-3-undec-10-enyl-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171962653) is 9H-fluoren-9-ylmethyl 3-hydroxy-3-undec-10-enyl-9-azabicyclo[3.3.1]nonane-9-carboxylate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-hydroxy-3-undec-10-enyl-9-azabicyclo[3.3.1]nonane-9-carboxylate?

The canonical SMILES for 9H-fluoren-9-ylmethyl 3-hydroxy-3-undec-10-enyl-9-azabicyclo[3.3.1]nonane-9-carboxylate is C=CCCCCCCCCCC1(O)CC2CCCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of 9H-fluoren-9-ylmethyl 3-hydroxy-3-undec-10-enyl-9-azabicyclo[3.3.1]nonane-9-carboxylate?

The InChIKey is OCRNCIQJCPBRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45NO3/c1-2-3-4-5-6-7-8-9-14-22-34(37)23-26-16-15-17-27(24-34)35(26)33(36)38-25-32-30-20-12-10-18-28(30)29-19-11-13-21-31(29)32/h2,10-13,18-21,26-27,32,37H,1,3-9,14-17,22-25H2.

What are the key properties of 9H-fluoren-9-ylmethyl 3-hydroxy-3-undec-10-enyl-9-azabicyclo[3.3.1]nonane-9-carboxylate?

9H-fluoren-9-ylmethyl 3-hydroxy-3-undec-10-enyl-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 515.74 g/mol, XLogP of 8.38, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl 3-hydroxy-3-undec-10-enyl-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171962653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).