9H-fluoren-9-ylmethyl 3-hydroxy-3-[(E)-3-phenylprop-2-enyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C31H31NO3 — CID 171962195

About 9H-fluoren-9-ylmethyl 3-hydroxy-3-[(E)-3-phenylprop-2-enyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

9H-fluoren-9-ylmethyl 3-hydroxy-3-[(E)-3-phenylprop-2-enyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171962195) has the molecular formula C31H31NO3 and a molecular weight of 465.59 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-hydroxy-3-[(E)-3-phenylprop-2-enyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl 3-hydroxy-3-[(E)-3-phenylprop-2-enyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 171962195
• Molecular Formula: C31H31NO3
• Molecular Weight: 465.59 g/mol
• Exact Mass: 465.23
• IUPAC Name: 9H-fluoren-9-ylmethyl 3-hydroxy-3-[(E)-3-phenylprop-2-enyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
• SMILES: O=C(OCC1c2ccccc2-c2ccccc21)N1C2CCC1CC(O)(C/C=C/c1ccccc1)C2
• InChI: InChI=1S/C31H31NO3/c33-30(35-21-29-27-14-6-4-12-25(27)26-13-5-7-15-28(26)29)32-23-16-17-24(32)20-31(34,19-23)18-8-11-22-9-2-1-3-10-22/h1-15,23-24,29,34H,16-21H2/b11-8+
• InChIKey: KGJBZVDVAOQLSC-DHZHZOJOSA-N
• XLogP: 6.40
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.59
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-hydroxy-3-[(E)-3-phenylprop-2-enyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of 9H-fluoren-9-ylmethyl 3-hydroxy-3-[(E)-3-phenylprop-2-enyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171962195) is 9H-fluoren-9-ylmethyl 3-hydroxy-3-[(E)-3-phenylprop-2-enyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-hydroxy-3-[(E)-3-phenylprop-2-enyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for 9H-fluoren-9-ylmethyl 3-hydroxy-3-[(E)-3-phenylprop-2-enyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is O=C(OCC1c2ccccc2-c2ccccc21)N1C2CCC1CC(O)(C/C=C/c1ccccc1)C2.

What is the InChIKey of 9H-fluoren-9-ylmethyl 3-hydroxy-3-[(E)-3-phenylprop-2-enyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is KGJBZVDVAOQLSC-DHZHZOJOSA-N. The full InChI is InChI=1S/C31H31NO3/c33-30(35-21-29-27-14-6-4-12-25(27)26-13-5-7-15-28(26)29)32-23-16-17-24(32)20-31(34,19-23)18-8-11-22-9-2-1-3-10-22/h1-15,23-24,29,34H,16-21H2/b11-8+.

What are the key properties of 9H-fluoren-9-ylmethyl 3-hydroxy-3-[(E)-3-phenylprop-2-enyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

9H-fluoren-9-ylmethyl 3-hydroxy-3-[(E)-3-phenylprop-2-enyl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 465.59 g/mol, XLogP of 6.40, 5 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-[(E)-3-phenylprop-2-enyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171962195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).