[(2R,3S,4R,5R)-5-azido-3-(4-oxopentanoyloxy)-4-phenylmethoxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-2-yl]methyl benzoate

C33H31F3N4O8 — CID 71813913

About [(2R,3S,4R,5R)-5-azido-3-(4-oxopentanoyloxy)-4-phenylmethoxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-2-yl]methyl benzoate

[(2R,3S,4R,5R)-5-azido-3-(4-oxopentanoyloxy)-4-phenylmethoxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-2-yl]methyl benzoate (PubChem CID 71813913) has the molecular formula C33H31F3N4O8 and a molecular weight of 668.63 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-azido-3-(4-oxopentanoyloxy)-4-phenylmethoxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-azido-3-(4-oxopentanoyloxy)-4-phenylmethoxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-2-yl]methyl benzoate
• PubChem CID: 71813913
• Molecular Formula: C33H31F3N4O8
• Molecular Weight: 668.63 g/mol
• Exact Mass: 668.21
• IUPAC Name: [(2R,3S,4R,5R)-5-azido-3-(4-oxopentanoyloxy)-4-phenylmethoxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-2-yl]methyl benzoate
• SMILES: CC(=O)CCC(=O)O[C@H]1[C@H](OCc2ccccc2)[C@@H](N=[N+]=[N-])C(O/C(=N/c2ccccc2)C(F)(F)F)O[C@@H]1COC(=O)c1ccccc1
• InChI: InChI=1S/C33H31F3N4O8/c1-21(41)17-18-26(42)47-28-25(20-45-30(43)23-13-7-3-8-14-23)46-31(48-32(33(34,35)36)38-24-15-9-4-10-16-24)27(39-40-37)29(28)44-19-22-11-5-2-6-12-22/h2-16,25,27-29,31H,17-20H2,1H3/b38-32+/t25-,27-,28-,29-,31?/m1/s1
• InChIKey: FRGJUNKQMDWGON-CFHSSGNXSA-N
• XLogP: 6.42
• TPSA: 158.48 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.63
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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 [(2R,3S,4R,5R)-5-azido-3-(4-oxopentanoyloxy)-4-phenylmethoxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3S,4R,5R)-5-azido-3-(4-oxopentanoyloxy)-4-phenylmethoxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-2-yl]methyl benzoate (CID 71813913) is [(2R,3S,4R,5R)-5-azido-3-(4-oxopentanoyloxy)-4-phenylmethoxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,3S,4R,5R)-5-azido-3-(4-oxopentanoyloxy)-4-phenylmethoxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,3S,4R,5R)-5-azido-3-(4-oxopentanoyloxy)-4-phenylmethoxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-2-yl]methyl benzoate is CC(=O)CCC(=O)O[C@H]1[C@H](OCc2ccccc2)[C@@H](N=[N+]=[N-])C(O/C(=N/c2ccccc2)C(F)(F)F)O[C@@H]1COC(=O)c1ccccc1.

What is the InChIKey of [(2R,3S,4R,5R)-5-azido-3-(4-oxopentanoyloxy)-4-phenylmethoxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-2-yl]methyl benzoate?

The InChIKey is FRGJUNKQMDWGON-CFHSSGNXSA-N. The full InChI is InChI=1S/C33H31F3N4O8/c1-21(41)17-18-26(42)47-28-25(20-45-30(43)23-13-7-3-8-14-23)46-31(48-32(33(34,35)36)38-24-15-9-4-10-16-24)27(39-40-37)29(28)44-19-22-11-5-2-6-12-22/h2-16,25,27-29,31H,17-20H2,1H3/b38-32+/t25-,27-,28-,29-,31?/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-5-azido-3-(4-oxopentanoyloxy)-4-phenylmethoxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-2-yl]methyl benzoate?

[(2R,3S,4R,5R)-5-azido-3-(4-oxopentanoyloxy)-4-phenylmethoxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-2-yl]methyl benzoate has a molecular weight of 668.63 g/mol, XLogP of 6.42, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-azido-3-(4-oxopentanoyloxy)-4-phenylmethoxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 71813913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).