(4-nitrophenyl)methyl (5R,6S)-3-[6-(hydroxymethyl)-9-oxofluoren-2-yl]-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C36H38N2O8Si — CID 101041261

About (4-nitrophenyl)methyl (5R,6S)-3-[6-(hydroxymethyl)-9-oxofluoren-2-yl]-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

(4-nitrophenyl)methyl (5R,6S)-3-[6-(hydroxymethyl)-9-oxofluoren-2-yl]-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 101041261) has the molecular formula C36H38N2O8Si and a molecular weight of 654.79 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (5R,6S)-3-[6-(hydroxymethyl)-9-oxofluoren-2-yl]-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl (5R,6S)-3-[6-(hydroxymethyl)-9-oxofluoren-2-yl]-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 101041261
• Molecular Formula: C36H38N2O8Si
• Molecular Weight: 654.79 g/mol
• Exact Mass: 654.24
• IUPAC Name: (4-nitrophenyl)methyl (5R,6S)-3-[6-(hydroxymethyl)-9-oxofluoren-2-yl]-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(c3ccc4c(c3)C(=O)c3ccc(CO)cc3-4)C[C@H]12
• InChI: InChI=1S/C36H38N2O8Si/c1-5-47(6-2,7-3)46-21(4)32-31-18-28(24-11-15-26-29-16-23(19-39)10-14-27(29)34(40)30(26)17-24)33(37(31)35(32)41)36(42)45-20-22-8-12-25(13-9-22)38(43)44/h8-17,21,31-32,39H,5-7,18-20H2,1-4H3/t21-,31-,32-/m1/s1
• InChIKey: DVUKMJMNPWMDJZ-JJDYZBRISA-N
• XLogP: 6.39
• TPSA: 136.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.79
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
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'}

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (5R,6S)-3-[6-(hydroxymethyl)-9-oxofluoren-2-yl]-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of (4-nitrophenyl)methyl (5R,6S)-3-[6-(hydroxymethyl)-9-oxofluoren-2-yl]-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 101041261) is (4-nitrophenyl)methyl (5R,6S)-3-[6-(hydroxymethyl)-9-oxofluoren-2-yl]-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 (5R,6S)-3-[6-(hydroxymethyl)-9-oxofluoren-2-yl]-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for (4-nitrophenyl)methyl (5R,6S)-3-[6-(hydroxymethyl)-9-oxofluoren-2-yl]-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(c3ccc4c(c3)C(=O)c3ccc(CO)cc3-4)C[C@H]12.

What is the InChIKey of (4-nitrophenyl)methyl (5R,6S)-3-[6-(hydroxymethyl)-9-oxofluoren-2-yl]-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is DVUKMJMNPWMDJZ-JJDYZBRISA-N. The full InChI is InChI=1S/C36H38N2O8Si/c1-5-47(6-2,7-3)46-21(4)32-31-18-28(24-11-15-26-29-16-23(19-39)10-14-27(29)34(40)30(26)17-24)33(37(31)35(32)41)36(42)45-20-22-8-12-25(13-9-22)38(43)44/h8-17,21,31-32,39H,5-7,18-20H2,1-4H3/t21-,31-,32-/m1/s1.

What are the key properties of (4-nitrophenyl)methyl (5R,6S)-3-[6-(hydroxymethyl)-9-oxofluoren-2-yl]-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

(4-nitrophenyl)methyl (5R,6S)-3-[6-(hydroxymethyl)-9-oxofluoren-2-yl]-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 654.79 g/mol, XLogP of 6.39, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl (5R,6S)-3-[6-(hydroxymethyl)-9-oxofluoren-2-yl]-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 101041261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).