Benzyl (1S,3S,4R)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate

C₂₂H₂₃NO₂ — CID 154724836

About Benzyl (1S,3S,4R)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate

Benzyl (1S,3S,4R)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate (PubChem CID 154724836) has the molecular formula C₂₂H₂₃NO₂ and a molecular weight of 333.43 g/mol. Its IUPAC name is benzyl (1S,3S,4R)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate.

Molecular Properties

• Compound Name: Benzyl (1S,3S,4R)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
• PubChem CID: 154724836
• Molecular Formula: C₂₂H₂₃NO₂
• Molecular Weight: 333.43 g/mol
• Exact Mass: 333.17
• IUPAC Name: benzyl (1S,3S,4R)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
• SMILES: C[C@H](c1ccccc1)N1[C@@H]2C=C[C@@H](C2)[C@H]1C(=O)OCc1ccccc1
• InChI: InChI=1S/C22H23NO2/c1-16(18-10-6-3-7-11-18)23-20-13-12-19(14-20)21(23)22(24)25-15-17-8-4-2-5-9-17/h2-13,16,19-21H,14-15H2,1H3/t16-,19+,20-,21+/m1/s1
• InChIKey: BDONQSMSTJBYNI-RCOXNQKVSA-N
• XLogP: 4.12
• TPSA: 29.54 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	333.43
LogP ≤ 5	4.12
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 Benzyl (1S,3S,4R)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate?

The IUPAC name of Benzyl (1S,3S,4R)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate (CID 154724836) is benzyl (1S,3S,4R)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate.

What is the SMILES notation for Benzyl (1S,3S,4R)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate?

The canonical SMILES for Benzyl (1S,3S,4R)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate is C[C@H](c1ccccc1)N1[C@@H]2C=C[C@@H](C2)[C@H]1C(=O)OCc1ccccc1.

What is the InChIKey of Benzyl (1S,3S,4R)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate?

The InChIKey is BDONQSMSTJBYNI-RCOXNQKVSA-N. The full InChI is InChI=1S/C22H23NO2/c1-16(18-10-6-3-7-11-18)23-20-13-12-19(14-20)21(23)22(24)25-15-17-8-4-2-5-9-17/h2-13,16,19-21H,14-15H2,1H3/t16-,19+,20-,21+/m1/s1.

What are the key properties of Benzyl (1S,3S,4R)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate?

Benzyl (1S,3S,4R)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate has a molecular weight of 333.43 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Benzyl (1S,3S,4R)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate is sourced from PubChem (CID 154724836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154724836 — identifiers, structure, computed properties (public domain)

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