1-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-4-cyclobutylbutane-1,4-dione

C23H29F3N2O2 — CID 58137521

About 1-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-4-cyclobutylbutane-1,4-dione

1-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-4-cyclobutylbutane-1,4-dione (PubChem CID 58137521) has the molecular formula C23H29F3N2O2 and a molecular weight of 422.49 g/mol. Its IUPAC name is 1-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-4-cyclobutylbutane-1,4-dione.

Molecular Properties

• Compound Name: 1-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-4-cyclobutylbutane-1,4-dione
• PubChem CID: 58137521
• Molecular Formula: C23H29F3N2O2
• Molecular Weight: 422.49 g/mol
• Exact Mass: 422.22
• IUPAC Name: 1-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-4-cyclobutylbutane-1,4-dione
• SMILES: N[C@H](Cc1cc(F)c(F)cc1F)C1C[C@H]2CC[C@@H](C1)N2C(=O)CCC(=O)C1CCC1
• InChI: InChI=1S/C23H29F3N2O2/c24-18-12-20(26)19(25)10-14(18)11-21(27)15-8-16-4-5-17(9-15)28(16)23(30)7-6-22(29)13-2-1-3-13/h10,12-13,15-17,21H,1-9,11,27H2/t15?,16-,17+,21-/m1/s1
• InChIKey: PKKIZXDNFSUJLR-KVSYXXJQSA-N
• XLogP: 3.89
• TPSA: 63.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.49
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-4-cyclobutylbutane-1,4-dione?

The IUPAC name of 1-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-4-cyclobutylbutane-1,4-dione (CID 58137521) is 1-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-4-cyclobutylbutane-1,4-dione.

What is the SMILES notation for 1-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-4-cyclobutylbutane-1,4-dione?

The canonical SMILES for 1-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-4-cyclobutylbutane-1,4-dione is N[C@H](Cc1cc(F)c(F)cc1F)C1C[C@H]2CC[C@@H](C1)N2C(=O)CCC(=O)C1CCC1.

What is the InChIKey of 1-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-4-cyclobutylbutane-1,4-dione?

The InChIKey is PKKIZXDNFSUJLR-KVSYXXJQSA-N. The full InChI is InChI=1S/C23H29F3N2O2/c24-18-12-20(26)19(25)10-14(18)11-21(27)15-8-16-4-5-17(9-15)28(16)23(30)7-6-22(29)13-2-1-3-13/h10,12-13,15-17,21H,1-9,11,27H2/t15?,16-,17+,21-/m1/s1.

What are the key properties of 1-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-4-cyclobutylbutane-1,4-dione?

1-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-4-cyclobutylbutane-1,4-dione has a molecular weight of 422.49 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-4-cyclobutylbutane-1,4-dione is sourced from PubChem (CID 58137521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).