ethyl (2S)-2-(4-tert-butylphenoxy)-3-[4-[2-[[(1S,5R)-3-[[3-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate

C36H43F3N2O4 — CID 24821734

About ethyl (2S)-2-(4-tert-butylphenoxy)-3-[4-[2-[[(1S,5R)-3-[[3-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate

ethyl (2S)-2-(4-tert-butylphenoxy)-3-[4-[2-[[(1S,5R)-3-[[3-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate (PubChem CID 24821734) has the molecular formula C36H43F3N2O4 and a molecular weight of 624.74 g/mol. Its IUPAC name is ethyl (2S)-2-(4-tert-butylphenoxy)-3-[4-[2-[[(1S,5R)-3-[[3-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-(4-tert-butylphenoxy)-3-[4-[2-[[(1S,5R)-3-[[3-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate
• PubChem CID: 24821734
• Molecular Formula: C36H43F3N2O4
• Molecular Weight: 624.74 g/mol
• Exact Mass: 624.32
• IUPAC Name: ethyl (2S)-2-(4-tert-butylphenoxy)-3-[4-[2-[[(1S,5R)-3-[[3-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate
• SMILES: CCOC(=O)[C@H](Cc1ccc(OCCNC2[C@H]3CN(Cc4cccc(C(F)(F)F)c4)C[C@@H]23)cc1)Oc1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C36H43F3N2O4/c1-5-43-34(42)32(45-29-15-11-26(12-16-29)35(2,3)4)20-24-9-13-28(14-10-24)44-18-17-40-33-30-22-41(23-31(30)33)21-25-7-6-8-27(19-25)36(37,38)39/h6-16,19,30-33,40H,5,17-18,20-23H2,1-4H3/t30-,31+,32-,33?/m0/s1
• InChIKey: LKDNSEIEBHMRSI-JSEVFZLASA-N
• XLogP: 6.65
• TPSA: 60.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.74
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(4-tert-butylphenoxy)-3-[4-[2-[[(1S,5R)-3-[[3-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate?

The IUPAC name of ethyl (2S)-2-(4-tert-butylphenoxy)-3-[4-[2-[[(1S,5R)-3-[[3-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate (CID 24821734) is ethyl (2S)-2-(4-tert-butylphenoxy)-3-[4-[2-[[(1S,5R)-3-[[3-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate.

What is the SMILES notation for ethyl (2S)-2-(4-tert-butylphenoxy)-3-[4-[2-[[(1S,5R)-3-[[3-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate?

The canonical SMILES for ethyl (2S)-2-(4-tert-butylphenoxy)-3-[4-[2-[[(1S,5R)-3-[[3-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate is CCOC(=O)[C@H](Cc1ccc(OCCNC2[C@H]3CN(Cc4cccc(C(F)(F)F)c4)C[C@@H]23)cc1)Oc1ccc(C(C)(C)C)cc1.

What is the InChIKey of ethyl (2S)-2-(4-tert-butylphenoxy)-3-[4-[2-[[(1S,5R)-3-[[3-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate?

The InChIKey is LKDNSEIEBHMRSI-JSEVFZLASA-N. The full InChI is InChI=1S/C36H43F3N2O4/c1-5-43-34(42)32(45-29-15-11-26(12-16-29)35(2,3)4)20-24-9-13-28(14-10-24)44-18-17-40-33-30-22-41(23-31(30)33)21-25-7-6-8-27(19-25)36(37,38)39/h6-16,19,30-33,40H,5,17-18,20-23H2,1-4H3/t30-,31+,32-,33?/m0/s1.

What are the key properties of ethyl (2S)-2-(4-tert-butylphenoxy)-3-[4-[2-[[(1S,5R)-3-[[3-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate?

ethyl (2S)-2-(4-tert-butylphenoxy)-3-[4-[2-[[(1S,5R)-3-[[3-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate has a molecular weight of 624.74 g/mol, XLogP of 6.65, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-(4-tert-butylphenoxy)-3-[4-[2-[[(1S,5R)-3-[[3-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate is sourced from PubChem (CID 24821734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).