methyl 5-acetamido-4-acetyloxy-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

C28H33F3N2O13 — CID 135078463

About methyl 5-acetamido-4-acetyloxy-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

methyl 5-acetamido-4-acetyloxy-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (PubChem CID 135078463) has the molecular formula C28H33F3N2O13 and a molecular weight of 662.57 g/mol. Its IUPAC name is methyl 5-acetamido-4-acetyloxy-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-acetamido-4-acetyloxy-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
• PubChem CID: 135078463
• Molecular Formula: C28H33F3N2O13
• Molecular Weight: 662.57 g/mol
• Exact Mass: 662.19
• IUPAC Name: methyl 5-acetamido-4-acetyloxy-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
• SMILES: COC(=O)C1(O/C(=N/c2ccccc2)C(F)(F)F)CC(OC(C)=O)C(NC(C)=O)C([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1
• InChI: InChI=1S/C28H33F3N2O13/c1-14(34)32-22-20(42-16(3)36)12-27(26(39)40-6,46-25(28(29,30)31)33-19-10-8-7-9-11-19)45-24(22)23(44-18(5)38)21(43-17(4)37)13-41-15(2)35/h7-11,20-24H,12-13H2,1-6H3,(H,32,34)/b33-25+/t20?,21-,22?,23-,24?,27?/m1/s1
• InChIKey: DXTDONNXMSROFM-BFSQVBJTSA-N
• XLogP: 1.82
• TPSA: 191.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.57
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-acetamido-4-acetyloxy-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

The IUPAC name of methyl 5-acetamido-4-acetyloxy-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (CID 135078463) is methyl 5-acetamido-4-acetyloxy-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

What is the SMILES notation for methyl 5-acetamido-4-acetyloxy-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

The canonical SMILES for methyl 5-acetamido-4-acetyloxy-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is COC(=O)C1(O/C(=N/c2ccccc2)C(F)(F)F)CC(OC(C)=O)C(NC(C)=O)C([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1.

What is the InChIKey of methyl 5-acetamido-4-acetyloxy-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

The InChIKey is DXTDONNXMSROFM-BFSQVBJTSA-N. The full InChI is InChI=1S/C28H33F3N2O13/c1-14(34)32-22-20(42-16(3)36)12-27(26(39)40-6,46-25(28(29,30)31)33-19-10-8-7-9-11-19)45-24(22)23(44-18(5)38)21(43-17(4)37)13-41-15(2)35/h7-11,20-24H,12-13H2,1-6H3,(H,32,34)/b33-25+/t20?,21-,22?,23-,24?,27?/m1/s1.

What are the key properties of methyl 5-acetamido-4-acetyloxy-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

methyl 5-acetamido-4-acetyloxy-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate has a molecular weight of 662.57 g/mol, XLogP of 1.82, 11 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-acetamido-4-acetyloxy-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 135078463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).