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

C35H43ClN2O4 — CID 69176932

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

ethyl (2R)-2-(4-tert-butylphenoxy)-3-[4-[2-[[(5R)-3-[(4-chlorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate (PubChem CID 69176932) has the molecular formula C35H43ClN2O4 and a molecular weight of 591.19 g/mol. Its IUPAC name is ethyl (2R)-2-(4-tert-butylphenoxy)-3-[4-[2-[[(5R)-3-[(4-chlorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: ethyl (2R)-2-(4-tert-butylphenoxy)-3-[4-[2-[[(5R)-3-[(4-chlorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate
• PubChem CID: 69176932
• Molecular Formula: C35H43ClN2O4
• Molecular Weight: 591.19 g/mol
• Exact Mass: 590.29
• IUPAC Name: ethyl (2R)-2-(4-tert-butylphenoxy)-3-[4-[2-[[(5R)-3-[(4-chlorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate
• SMILES: CCOC(=O)[C@@H](Cc1ccc(OCCNC2C3CN(Cc4ccc(Cl)cc4)C[C@@H]32)cc1)Oc1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C35H43ClN2O4/c1-5-40-34(39)32(42-29-16-10-26(11-17-29)35(2,3)4)20-24-8-14-28(15-9-24)41-19-18-37-33-30-22-38(23-31(30)33)21-25-6-12-27(36)13-7-25/h6-17,30-33,37H,5,18-23H2,1-4H3/t30-,31?,32+,33?/m0/s1
• InChIKey: MBAOXRDUYMAIQB-HAERBORNSA-N
• XLogP: 6.29
• TPSA: 60.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.19
LogP ≤ 5	6.29
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 (2R)-2-(4-tert-butylphenoxy)-3-[4-[2-[[(5R)-3-[(4-chlorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate?

The IUPAC name of ethyl (2R)-2-(4-tert-butylphenoxy)-3-[4-[2-[[(5R)-3-[(4-chlorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate (CID 69176932) is ethyl (2R)-2-(4-tert-butylphenoxy)-3-[4-[2-[[(5R)-3-[(4-chlorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate.

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

The canonical SMILES for ethyl (2R)-2-(4-tert-butylphenoxy)-3-[4-[2-[[(5R)-3-[(4-chlorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate is CCOC(=O)[C@@H](Cc1ccc(OCCNC2C3CN(Cc4ccc(Cl)cc4)C[C@@H]32)cc1)Oc1ccc(C(C)(C)C)cc1.

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

The InChIKey is MBAOXRDUYMAIQB-HAERBORNSA-N. The full InChI is InChI=1S/C35H43ClN2O4/c1-5-40-34(39)32(42-29-16-10-26(11-17-29)35(2,3)4)20-24-8-14-28(15-9-24)41-19-18-37-33-30-22-38(23-31(30)33)21-25-6-12-27(36)13-7-25/h6-17,30-33,37H,5,18-23H2,1-4H3/t30-,31?,32+,33?/m0/s1.

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

ethyl (2R)-2-(4-tert-butylphenoxy)-3-[4-[2-[[(5R)-3-[(4-chlorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate has a molecular weight of 591.19 g/mol, XLogP of 6.29, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R)-2-(4-tert-butylphenoxy)-3-[4-[2-[[(5R)-3-[(4-chlorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate is sourced from PubChem (CID 69176932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).