[(2R)-3-dimethoxyphosphoryloxy-1,1,1-trifluoropropan-2-yl] 4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate

C20H27F4N2O9PS — CID 126502855

About [(2R)-3-dimethoxyphosphoryloxy-1,1,1-trifluoropropan-2-yl] 4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate

[(2R)-3-dimethoxyphosphoryloxy-1,1,1-trifluoropropan-2-yl] 4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate (PubChem CID 126502855) has the molecular formula C20H27F4N2O9PS and a molecular weight of 578.47 g/mol. Its IUPAC name is [(2R)-3-dimethoxyphosphoryloxy-1,1,1-trifluoropropan-2-yl] 4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate.

Molecular Properties

• Compound Name: [(2R)-3-dimethoxyphosphoryloxy-1,1,1-trifluoropropan-2-yl] 4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
• PubChem CID: 126502855
• Molecular Formula: C20H27F4N2O9PS
• Molecular Weight: 578.47 g/mol
• Exact Mass: 578.11
• IUPAC Name: [(2R)-3-dimethoxyphosphoryloxy-1,1,1-trifluoropropan-2-yl] 4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
• SMILES: COP(=O)(OC)OC[C@@H](OC(=O)N1CCC2(CC1)CN(S(=O)(=O)c1ccc(F)cc1)CCO2)C(F)(F)F
• InChI: InChI=1S/C20H27F4N2O9PS/c1-31-36(28,32-2)34-13-17(20(22,23)24)35-18(27)25-9-7-19(8-10-25)14-26(11-12-33-19)37(29,30)16-5-3-15(21)4-6-16/h3-6,17H,7-14H2,1-2H3/t17-/m1/s1
• InChIKey: LCDMCLDMQDXDDF-QGZVFWFLSA-N
• XLogP: 3.17
• TPSA: 120.91 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.47
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-dimethoxyphosphoryloxy-1,1,1-trifluoropropan-2-yl] 4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?

The IUPAC name of [(2R)-3-dimethoxyphosphoryloxy-1,1,1-trifluoropropan-2-yl] 4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate (CID 126502855) is [(2R)-3-dimethoxyphosphoryloxy-1,1,1-trifluoropropan-2-yl] 4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate.

What is the SMILES notation for [(2R)-3-dimethoxyphosphoryloxy-1,1,1-trifluoropropan-2-yl] 4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?

The canonical SMILES for [(2R)-3-dimethoxyphosphoryloxy-1,1,1-trifluoropropan-2-yl] 4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate is COP(=O)(OC)OC[C@@H](OC(=O)N1CCC2(CC1)CN(S(=O)(=O)c1ccc(F)cc1)CCO2)C(F)(F)F.

What is the InChIKey of [(2R)-3-dimethoxyphosphoryloxy-1,1,1-trifluoropropan-2-yl] 4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?

The InChIKey is LCDMCLDMQDXDDF-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H27F4N2O9PS/c1-31-36(28,32-2)34-13-17(20(22,23)24)35-18(27)25-9-7-19(8-10-25)14-26(11-12-33-19)37(29,30)16-5-3-15(21)4-6-16/h3-6,17H,7-14H2,1-2H3/t17-/m1/s1.

What are the key properties of [(2R)-3-dimethoxyphosphoryloxy-1,1,1-trifluoropropan-2-yl] 4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?

[(2R)-3-dimethoxyphosphoryloxy-1,1,1-trifluoropropan-2-yl] 4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate has a molecular weight of 578.47 g/mol, XLogP of 3.17, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-dimethoxyphosphoryloxy-1,1,1-trifluoropropan-2-yl] 4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate is sourced from PubChem (CID 126502855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).