[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-3-(4-chlorophenyl)-2-phenylprop-2-enoate

C23H24ClNO2 — CID 20838551

About [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-3-(4-chlorophenyl)-2-phenylprop-2-enoate

[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-3-(4-chlorophenyl)-2-phenylprop-2-enoate (PubChem CID 20838551) has the molecular formula C23H24ClNO2 and a molecular weight of 381.90 g/mol. Its IUPAC name is [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-3-(4-chlorophenyl)-2-phenylprop-2-enoate.

Molecular Properties

• Compound Name: [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-3-(4-chlorophenyl)-2-phenylprop-2-enoate
• PubChem CID: 20838551
• Molecular Formula: C23H24ClNO2
• Molecular Weight: 381.90 g/mol
• Exact Mass: 381.15
• IUPAC Name: [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-3-(4-chlorophenyl)-2-phenylprop-2-enoate
• SMILES: CN1[C@@H]2CC[C@H]1CC(OC(=O)/C(=C/c1ccc(Cl)cc1)c1ccccc1)C2
• InChI: InChI=1S/C23H24ClNO2/c1-25-19-11-12-20(25)15-21(14-19)27-23(26)22(17-5-3-2-4-6-17)13-16-7-9-18(24)10-8-16/h2-10,13,19-21H,11-12,14-15H2,1H3/b22-13+/t19-,20+,21?
• InChIKey: FUUSBTMJBCFLCZ-POIGQURXSA-N
• XLogP: 5.05
• TPSA: 29.54 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	381.90
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-3-(4-chlorophenyl)-2-phenylprop-2-enoate?

The IUPAC name of [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-3-(4-chlorophenyl)-2-phenylprop-2-enoate (CID 20838551) is [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-3-(4-chlorophenyl)-2-phenylprop-2-enoate.

What is the SMILES notation for [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-3-(4-chlorophenyl)-2-phenylprop-2-enoate?

The canonical SMILES for [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-3-(4-chlorophenyl)-2-phenylprop-2-enoate is CN1[C@@H]2CC[C@H]1CC(OC(=O)/C(=C/c1ccc(Cl)cc1)c1ccccc1)C2.

What is the InChIKey of [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-3-(4-chlorophenyl)-2-phenylprop-2-enoate?

The InChIKey is FUUSBTMJBCFLCZ-POIGQURXSA-N. The full InChI is InChI=1S/C23H24ClNO2/c1-25-19-11-12-20(25)15-21(14-19)27-23(26)22(17-5-3-2-4-6-17)13-16-7-9-18(24)10-8-16/h2-10,13,19-21H,11-12,14-15H2,1H3/b22-13+/t19-,20+,21?.

What are the key properties of [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-3-(4-chlorophenyl)-2-phenylprop-2-enoate?

[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-3-(4-chlorophenyl)-2-phenylprop-2-enoate has a molecular weight of 381.90 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-3-(4-chlorophenyl)-2-phenylprop-2-enoate is sourced from PubChem (CID 20838551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).