[(6R)-6-[tert-butyl(dimethyl)silyl]oxy-8-[(4-cyanophenyl)methyl]-2-(3,5-dichlorophenyl)-3-oxo-6,7-dihydro-5H-pyrrolizin-1-yl] trifluoromethanesulfonate

C28H29Cl2F3N2O5SSi — CID 87730139

About [(6R)-6-[tert-butyl(dimethyl)silyl]oxy-8-[(4-cyanophenyl)methyl]-2-(3,5-dichlorophenyl)-3-oxo-6,7-dihydro-5H-pyrrolizin-1-yl] trifluoromethanesulfonate

[(6R)-6-[tert-butyl(dimethyl)silyl]oxy-8-[(4-cyanophenyl)methyl]-2-(3,5-dichlorophenyl)-3-oxo-6,7-dihydro-5H-pyrrolizin-1-yl] trifluoromethanesulfonate (PubChem CID 87730139) has the molecular formula C28H29Cl2F3N2O5SSi and a molecular weight of 661.60 g/mol. Its IUPAC name is [(6R)-6-[tert-butyl(dimethyl)silyl]oxy-8-[(4-cyanophenyl)methyl]-2-(3,5-dichlorophenyl)-3-oxo-6,7-dihydro-5H-pyrrolizin-1-yl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [(6R)-6-[tert-butyl(dimethyl)silyl]oxy-8-[(4-cyanophenyl)methyl]-2-(3,5-dichlorophenyl)-3-oxo-6,7-dihydro-5H-pyrrolizin-1-yl] trifluoromethanesulfonate
• PubChem CID: 87730139
• Molecular Formula: C28H29Cl2F3N2O5SSi
• Molecular Weight: 661.60 g/mol
• Exact Mass: 660.09
• IUPAC Name: [(6R)-6-[tert-butyl(dimethyl)silyl]oxy-8-[(4-cyanophenyl)methyl]-2-(3,5-dichlorophenyl)-3-oxo-6,7-dihydro-5H-pyrrolizin-1-yl] trifluoromethanesulfonate
• SMILES: CC(C)(C)[Si](C)(C)O[C@H]1CN2C(=O)C(c3cc(Cl)cc(Cl)c3)=C(OS(=O)(=O)C(F)(F)F)C2(Cc2ccc(C#N)cc2)C1
• InChI: InChI=1S/C28H29Cl2F3N2O5SSi/c1-26(2,3)42(4,5)40-22-14-27(13-17-6-8-18(15-34)9-7-17)24(39-41(37,38)28(31,32)33)23(25(36)35(27)16-22)19-10-20(29)12-21(30)11-19/h6-12,22H,13-14,16H2,1-5H3/t22-,27?/m1/s1
• InChIKey: NKQGVXVPKHIJCN-XVPAFAEQSA-N
• XLogP: 7.06
• TPSA: 96.70 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.60
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(6R)-6-[tert-butyl(dimethyl)silyl]oxy-8-[(4-cyanophenyl)methyl]-2-(3,5-dichlorophenyl)-3-oxo-6,7-dihydro-5H-pyrrolizin-1-yl] trifluoromethanesulfonate?

The IUPAC name of [(6R)-6-[tert-butyl(dimethyl)silyl]oxy-8-[(4-cyanophenyl)methyl]-2-(3,5-dichlorophenyl)-3-oxo-6,7-dihydro-5H-pyrrolizin-1-yl] trifluoromethanesulfonate (CID 87730139) is [(6R)-6-[tert-butyl(dimethyl)silyl]oxy-8-[(4-cyanophenyl)methyl]-2-(3,5-dichlorophenyl)-3-oxo-6,7-dihydro-5H-pyrrolizin-1-yl] trifluoromethanesulfonate.

What is the SMILES notation for [(6R)-6-[tert-butyl(dimethyl)silyl]oxy-8-[(4-cyanophenyl)methyl]-2-(3,5-dichlorophenyl)-3-oxo-6,7-dihydro-5H-pyrrolizin-1-yl] trifluoromethanesulfonate?

The canonical SMILES for [(6R)-6-[tert-butyl(dimethyl)silyl]oxy-8-[(4-cyanophenyl)methyl]-2-(3,5-dichlorophenyl)-3-oxo-6,7-dihydro-5H-pyrrolizin-1-yl] trifluoromethanesulfonate is CC(C)(C)[Si](C)(C)O[C@H]1CN2C(=O)C(c3cc(Cl)cc(Cl)c3)=C(OS(=O)(=O)C(F)(F)F)C2(Cc2ccc(C#N)cc2)C1.

What is the InChIKey of [(6R)-6-[tert-butyl(dimethyl)silyl]oxy-8-[(4-cyanophenyl)methyl]-2-(3,5-dichlorophenyl)-3-oxo-6,7-dihydro-5H-pyrrolizin-1-yl] trifluoromethanesulfonate?

The InChIKey is NKQGVXVPKHIJCN-XVPAFAEQSA-N. The full InChI is InChI=1S/C28H29Cl2F3N2O5SSi/c1-26(2,3)42(4,5)40-22-14-27(13-17-6-8-18(15-34)9-7-17)24(39-41(37,38)28(31,32)33)23(25(36)35(27)16-22)19-10-20(29)12-21(30)11-19/h6-12,22H,13-14,16H2,1-5H3/t22-,27?/m1/s1.

What are the key properties of [(6R)-6-[tert-butyl(dimethyl)silyl]oxy-8-[(4-cyanophenyl)methyl]-2-(3,5-dichlorophenyl)-3-oxo-6,7-dihydro-5H-pyrrolizin-1-yl] trifluoromethanesulfonate?

[(6R)-6-[tert-butyl(dimethyl)silyl]oxy-8-[(4-cyanophenyl)methyl]-2-(3,5-dichlorophenyl)-3-oxo-6,7-dihydro-5H-pyrrolizin-1-yl] trifluoromethanesulfonate has a molecular weight of 661.60 g/mol, XLogP of 7.06, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(6R)-6-[tert-butyl(dimethyl)silyl]oxy-8-[(4-cyanophenyl)methyl]-2-(3,5-dichlorophenyl)-3-oxo-6,7-dihydro-5H-pyrrolizin-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 87730139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).