ethyl 2-[[(3R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]amino]-4-(4-chlorophenoxy)butanoate

C28H33Cl2FN2O6 — CID 155775050

About ethyl 2-[[(3R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]amino]-4-(4-chlorophenoxy)butanoate

ethyl 2-[[(3R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]amino]-4-(4-chlorophenoxy)butanoate (PubChem CID 155775050) has the molecular formula C28H33Cl2FN2O6 and a molecular weight of 583.48 g/mol. Its IUPAC name is ethyl 2-[[(3R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]amino]-4-(4-chlorophenoxy)butanoate.

Molecular Properties

• Compound Name: ethyl 2-[[(3R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]amino]-4-(4-chlorophenoxy)butanoate
• PubChem CID: 155775050
• Molecular Formula: C28H33Cl2FN2O6
• Molecular Weight: 583.48 g/mol
• Exact Mass: 582.17
• IUPAC Name: ethyl 2-[[(3R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]amino]-4-(4-chlorophenoxy)butanoate
• SMILES: CCOC(=O)C(CCOc1ccc(Cl)cc1)NC12CCC(NC(=O)COc3ccc(Cl)c(F)c3)(CC1)[C@H](O)C2
• InChI: InChI=1S/C28H33Cl2FN2O6/c1-2-37-26(36)23(9-14-38-19-5-3-18(29)4-6-19)32-27-10-12-28(13-11-27,24(34)16-27)33-25(35)17-39-20-7-8-21(30)22(31)15-20/h3-8,15,23-24,32,34H,2,9-14,16-17H2,1H3,(H,33,35)/t23?,24-,27?,28?/m1/s1
• InChIKey: JMSABWRSJFRDKQ-JMBLCWEGSA-N
• XLogP: 4.43
• TPSA: 106.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.48
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(3R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]amino]-4-(4-chlorophenoxy)butanoate?

The IUPAC name of ethyl 2-[[(3R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]amino]-4-(4-chlorophenoxy)butanoate (CID 155775050) is ethyl 2-[[(3R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]amino]-4-(4-chlorophenoxy)butanoate.

What is the SMILES notation for ethyl 2-[[(3R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]amino]-4-(4-chlorophenoxy)butanoate?

The canonical SMILES for ethyl 2-[[(3R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]amino]-4-(4-chlorophenoxy)butanoate is CCOC(=O)C(CCOc1ccc(Cl)cc1)NC12CCC(NC(=O)COc3ccc(Cl)c(F)c3)(CC1)[C@H](O)C2.

What is the InChIKey of ethyl 2-[[(3R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]amino]-4-(4-chlorophenoxy)butanoate?

The InChIKey is JMSABWRSJFRDKQ-JMBLCWEGSA-N. The full InChI is InChI=1S/C28H33Cl2FN2O6/c1-2-37-26(36)23(9-14-38-19-5-3-18(29)4-6-19)32-27-10-12-28(13-11-27,24(34)16-27)33-25(35)17-39-20-7-8-21(30)22(31)15-20/h3-8,15,23-24,32,34H,2,9-14,16-17H2,1H3,(H,33,35)/t23?,24-,27?,28?/m1/s1.

What are the key properties of ethyl 2-[[(3R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]amino]-4-(4-chlorophenoxy)butanoate?

ethyl 2-[[(3R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]amino]-4-(4-chlorophenoxy)butanoate has a molecular weight of 583.48 g/mol, XLogP of 4.43, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[(3R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]amino]-4-(4-chlorophenoxy)butanoate is sourced from PubChem (CID 155775050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).