(4-nitrophenyl)methyl (4R,5R,6S)-3-diphenylphosphoryloxy-4-methyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C35H41N2O8PSi — CID 90968004

About (4-nitrophenyl)methyl (4R,5R,6S)-3-diphenylphosphoryloxy-4-methyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

(4-nitrophenyl)methyl (4R,5R,6S)-3-diphenylphosphoryloxy-4-methyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 90968004) has the molecular formula C35H41N2O8PSi and a molecular weight of 676.78 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (4R,5R,6S)-3-diphenylphosphoryloxy-4-methyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl (4R,5R,6S)-3-diphenylphosphoryloxy-4-methyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 90968004
• Molecular Formula: C35H41N2O8PSi
• Molecular Weight: 676.78 g/mol
• Exact Mass: 676.24
• IUPAC Name: (4-nitrophenyl)methyl (4R,5R,6S)-3-diphenylphosphoryloxy-4-methyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: CC[Si](CC)(CC)O[C@H](C)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(OP(=O)(c3ccccc3)c3ccccc3)[C@H](C)[C@H]12
• InChI: InChI=1S/C35H41N2O8PSi/c1-6-47(7-2,8-3)45-25(5)30-31-24(4)33(44-46(42,28-15-11-9-12-16-28)29-17-13-10-14-18-29)32(36(31)34(30)38)35(39)43-23-26-19-21-27(22-20-26)37(40)41/h9-22,24-25,30-31H,6-8,23H2,1-5H3/t24-,25-,30-,31-/m1/s1
• InChIKey: YWJJLXRCBJKYLO-KWINWIPXSA-N
• XLogP: 6.68
• TPSA: 125.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.78
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (4R,5R,6S)-3-diphenylphosphoryloxy-4-methyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of (4-nitrophenyl)methyl (4R,5R,6S)-3-diphenylphosphoryloxy-4-methyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 90968004) is (4-nitrophenyl)methyl (4R,5R,6S)-3-diphenylphosphoryloxy-4-methyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for (4-nitrophenyl)methyl (4R,5R,6S)-3-diphenylphosphoryloxy-4-methyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for (4-nitrophenyl)methyl (4R,5R,6S)-3-diphenylphosphoryloxy-4-methyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CC[Si](CC)(CC)O[C@H](C)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(OP(=O)(c3ccccc3)c3ccccc3)[C@H](C)[C@H]12.

What is the InChIKey of (4-nitrophenyl)methyl (4R,5R,6S)-3-diphenylphosphoryloxy-4-methyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is YWJJLXRCBJKYLO-KWINWIPXSA-N. The full InChI is InChI=1S/C35H41N2O8PSi/c1-6-47(7-2,8-3)45-25(5)30-31-24(4)33(44-46(42,28-15-11-9-12-16-28)29-17-13-10-14-18-29)32(36(31)34(30)38)35(39)43-23-26-19-21-27(22-20-26)37(40)41/h9-22,24-25,30-31H,6-8,23H2,1-5H3/t24-,25-,30-,31-/m1/s1.

What are the key properties of (4-nitrophenyl)methyl (4R,5R,6S)-3-diphenylphosphoryloxy-4-methyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

(4-nitrophenyl)methyl (4R,5R,6S)-3-diphenylphosphoryloxy-4-methyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 676.78 g/mol, XLogP of 6.68, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl (4R,5R,6S)-3-diphenylphosphoryloxy-4-methyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 90968004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).