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

C35H41FN2O5 — CID 24821735

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

ethyl (2S)-2-(4-tert-butylphenoxy)-3-[4-[2-[[(1R,5S)-3-(2-fluorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate (PubChem CID 24821735) has the molecular formula C35H41FN2O5 and a molecular weight of 588.72 g/mol. Its IUPAC name is ethyl (2S)-2-(4-tert-butylphenoxy)-3-[4-[2-[[(1R,5S)-3-(2-fluorobenzoyl)-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-[[(1R,5S)-3-(2-fluorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate
• PubChem CID: 24821735
• Molecular Formula: C35H41FN2O5
• Molecular Weight: 588.72 g/mol
• Exact Mass: 588.30
• IUPAC Name: ethyl (2S)-2-(4-tert-butylphenoxy)-3-[4-[2-[[(1R,5S)-3-(2-fluorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate
• SMILES: CCOC(=O)[C@H](Cc1ccc(OCCNC2[C@H]3CN(C(=O)c4ccccc4F)C[C@@H]23)cc1)Oc1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C35H41FN2O5/c1-5-41-34(40)31(43-26-16-12-24(13-17-26)35(2,3)4)20-23-10-14-25(15-11-23)42-19-18-37-32-28-21-38(22-29(28)32)33(39)27-8-6-7-9-30(27)36/h6-17,28-29,31-32,37H,5,18-22H2,1-4H3/t28-,29+,31-,32?/m0/s1
• InChIKey: MNQMKHPKLSZTIT-RPNDEIMFSA-N
• XLogP: 5.42
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.72
LogP ≤ 5	5.42
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-[[(1R,5S)-3-(2-fluorobenzoyl)-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-[[(1R,5S)-3-(2-fluorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate (CID 24821735) is ethyl (2S)-2-(4-tert-butylphenoxy)-3-[4-[2-[[(1R,5S)-3-(2-fluorobenzoyl)-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-[[(1R,5S)-3-(2-fluorobenzoyl)-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-[[(1R,5S)-3-(2-fluorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate is CCOC(=O)[C@H](Cc1ccc(OCCNC2[C@H]3CN(C(=O)c4ccccc4F)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-[[(1R,5S)-3-(2-fluorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate?

The InChIKey is MNQMKHPKLSZTIT-RPNDEIMFSA-N. The full InChI is InChI=1S/C35H41FN2O5/c1-5-41-34(40)31(43-26-16-12-24(13-17-26)35(2,3)4)20-23-10-14-25(15-11-23)42-19-18-37-32-28-21-38(22-29(28)32)33(39)27-8-6-7-9-30(27)36/h6-17,28-29,31-32,37H,5,18-22H2,1-4H3/t28-,29+,31-,32?/m0/s1.

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

ethyl (2S)-2-(4-tert-butylphenoxy)-3-[4-[2-[[(1R,5S)-3-(2-fluorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate has a molecular weight of 588.72 g/mol, XLogP of 5.42, 12 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-[[(1R,5S)-3-(2-fluorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate is sourced from PubChem (CID 24821735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).