ethyl (2S)-2-cyano-3-[4-[2-[[(5R)-3-[(4-fluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate

C26H30FN3O3 — CID 69176410

About ethyl (2S)-2-cyano-3-[4-[2-[[(5R)-3-[(4-fluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate

ethyl (2S)-2-cyano-3-[4-[2-[[(5R)-3-[(4-fluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate (PubChem CID 69176410) has the molecular formula C26H30FN3O3 and a molecular weight of 451.54 g/mol. Its IUPAC name is ethyl (2S)-2-cyano-3-[4-[2-[[(5R)-3-[(4-fluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-cyano-3-[4-[2-[[(5R)-3-[(4-fluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate
• PubChem CID: 69176410
• Molecular Formula: C26H30FN3O3
• Molecular Weight: 451.54 g/mol
• Exact Mass: 451.23
• IUPAC Name: ethyl (2S)-2-cyano-3-[4-[2-[[(5R)-3-[(4-fluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate
• SMILES: CCOC(=O)[C@H](C#N)Cc1ccc(OCCNC2C3CN(Cc4ccc(F)cc4)C[C@@H]32)cc1
• InChI: InChI=1S/C26H30FN3O3/c1-2-32-26(31)20(14-28)13-18-5-9-22(10-6-18)33-12-11-29-25-23-16-30(17-24(23)25)15-19-3-7-21(27)8-4-19/h3-10,20,23-25,29H,2,11-13,15-17H2,1H3/t20-,23-,24?,25?/m0/s1
• InChIKey: VIHQLWUSHOYHRB-JWLGTRHOSA-N
• XLogP: 3.17
• TPSA: 74.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.54
LogP ≤ 5	3.17
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-cyano-3-[4-[2-[[(5R)-3-[(4-fluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate?

The IUPAC name of ethyl (2S)-2-cyano-3-[4-[2-[[(5R)-3-[(4-fluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate (CID 69176410) is ethyl (2S)-2-cyano-3-[4-[2-[[(5R)-3-[(4-fluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate.

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

The canonical SMILES for ethyl (2S)-2-cyano-3-[4-[2-[[(5R)-3-[(4-fluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate is CCOC(=O)[C@H](C#N)Cc1ccc(OCCNC2C3CN(Cc4ccc(F)cc4)C[C@@H]32)cc1.

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

The InChIKey is VIHQLWUSHOYHRB-JWLGTRHOSA-N. The full InChI is InChI=1S/C26H30FN3O3/c1-2-32-26(31)20(14-28)13-18-5-9-22(10-6-18)33-12-11-29-25-23-16-30(17-24(23)25)15-19-3-7-21(27)8-4-19/h3-10,20,23-25,29H,2,11-13,15-17H2,1H3/t20-,23-,24?,25?/m0/s1.

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

ethyl (2S)-2-cyano-3-[4-[2-[[(5R)-3-[(4-fluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate has a molecular weight of 451.54 g/mol, XLogP of 3.17, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-cyano-3-[4-[2-[[(5R)-3-[(4-fluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate is sourced from PubChem (CID 69176410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).