[(2S)-1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl]oxymethoxyphosphinous acid

C25H27Cl2F2N2O7P — CID 170009395

About [(2S)-1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl]oxymethoxyphosphinous acid

[(2S)-1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl]oxymethoxyphosphinous acid (PubChem CID 170009395) has the molecular formula C25H27Cl2F2N2O7P and a molecular weight of 607.37 g/mol. Its IUPAC name is [(2S)-1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl]oxymethoxyphosphinous acid.

Molecular Properties

• Compound Name: [(2S)-1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl]oxymethoxyphosphinous acid
• PubChem CID: 170009395
• Molecular Formula: C25H27Cl2F2N2O7P
• Molecular Weight: 607.37 g/mol
• Exact Mass: 606.09
• IUPAC Name: [(2S)-1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl]oxymethoxyphosphinous acid
• SMILES: O=C(COc1ccc(Cl)c(F)c1)NC12CCC(NC(=O)COc3ccc(Cl)c(F)c3)(CC1)[C@@H](OCOPO)C2
• InChI: InChI=1S/C25H27Cl2F2N2O7P/c26-17-3-1-15(9-19(17)28)35-12-22(32)30-24-5-7-25(8-6-24,21(11-24)37-14-38-39-34)31-23(33)13-36-16-2-4-18(27)20(29)10-16/h1-4,9-10,21,34,39H,5-8,11-14H2,(H,30,32)(H,31,33)/t21-,24?,25?/m0/s1
• InChIKey: GRLIBMGGYFTIME-ANYOXOOPSA-N
• XLogP: 4.28
• TPSA: 115.35 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	607.37
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl]oxymethoxyphosphinous acid?

The IUPAC name of [(2S)-1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl]oxymethoxyphosphinous acid (CID 170009395) is [(2S)-1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl]oxymethoxyphosphinous acid.

What is the SMILES notation for [(2S)-1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl]oxymethoxyphosphinous acid?

The canonical SMILES for [(2S)-1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl]oxymethoxyphosphinous acid is O=C(COc1ccc(Cl)c(F)c1)NC12CCC(NC(=O)COc3ccc(Cl)c(F)c3)(CC1)[C@@H](OCOPO)C2.

What is the InChIKey of [(2S)-1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl]oxymethoxyphosphinous acid?

The InChIKey is GRLIBMGGYFTIME-ANYOXOOPSA-N. The full InChI is InChI=1S/C25H27Cl2F2N2O7P/c26-17-3-1-15(9-19(17)28)35-12-22(32)30-24-5-7-25(8-6-24,21(11-24)37-14-38-39-34)31-23(33)13-36-16-2-4-18(27)20(29)10-16/h1-4,9-10,21,34,39H,5-8,11-14H2,(H,30,32)(H,31,33)/t21-,24?,25?/m0/s1.

What are the key properties of [(2S)-1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl]oxymethoxyphosphinous acid?

[(2S)-1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl]oxymethoxyphosphinous acid has a molecular weight of 607.37 g/mol, XLogP of 4.28, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl]oxymethoxyphosphinous acid is sourced from PubChem (CID 170009395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).