[(2S)-1-(4-butoxy-5-methoxy-2-nitrobenzoyl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate

C25H37F3N2O9SSi — CID 156673663

About [(2S)-1-(4-butoxy-5-methoxy-2-nitrobenzoyl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate

[(2S)-1-(4-butoxy-5-methoxy-2-nitrobenzoyl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate (PubChem CID 156673663) has the molecular formula C25H37F3N2O9SSi and a molecular weight of 626.72 g/mol. Its IUPAC name is [(2S)-1-(4-butoxy-5-methoxy-2-nitrobenzoyl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [(2S)-1-(4-butoxy-5-methoxy-2-nitrobenzoyl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate
• PubChem CID: 156673663
• Molecular Formula: C25H37F3N2O9SSi
• Molecular Weight: 626.72 g/mol
• Exact Mass: 626.19
• IUPAC Name: [(2S)-1-(4-butoxy-5-methoxy-2-nitrobenzoyl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate
• SMILES: CCCCOc1cc([N+](=O)[O-])c(C(=O)N2CC=C(OS(=O)(=O)C(F)(F)F)C[C@H]2CO[Si](C)(C)C(C)(C)C)cc1OC
• InChI: InChI=1S/C25H37F3N2O9SSi/c1-8-9-12-37-22-15-20(30(32)33)19(14-21(22)36-5)23(31)29-11-10-18(39-40(34,35)25(26,27)28)13-17(29)16-38-41(6,7)24(2,3)4/h10,14-15,17H,8-9,11-13,16H2,1-7H3/t17-/m0/s1
• InChIKey: ODBJWFOZCXEENU-KRWDZBQOSA-N
• XLogP: 5.77
• TPSA: 134.51 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.72
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-butoxy-5-methoxy-2-nitrobenzoyl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate?

The IUPAC name of [(2S)-1-(4-butoxy-5-methoxy-2-nitrobenzoyl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate (CID 156673663) is [(2S)-1-(4-butoxy-5-methoxy-2-nitrobenzoyl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate.

What is the SMILES notation for [(2S)-1-(4-butoxy-5-methoxy-2-nitrobenzoyl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate?

The canonical SMILES for [(2S)-1-(4-butoxy-5-methoxy-2-nitrobenzoyl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate is CCCCOc1cc([N+](=O)[O-])c(C(=O)N2CC=C(OS(=O)(=O)C(F)(F)F)C[C@H]2CO[Si](C)(C)C(C)(C)C)cc1OC.

What is the InChIKey of [(2S)-1-(4-butoxy-5-methoxy-2-nitrobenzoyl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate?

The InChIKey is ODBJWFOZCXEENU-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H37F3N2O9SSi/c1-8-9-12-37-22-15-20(30(32)33)19(14-21(22)36-5)23(31)29-11-10-18(39-40(34,35)25(26,27)28)13-17(29)16-38-41(6,7)24(2,3)4/h10,14-15,17H,8-9,11-13,16H2,1-7H3/t17-/m0/s1.

What are the key properties of [(2S)-1-(4-butoxy-5-methoxy-2-nitrobenzoyl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate?

[(2S)-1-(4-butoxy-5-methoxy-2-nitrobenzoyl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate has a molecular weight of 626.72 g/mol, XLogP of 5.77, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-(4-butoxy-5-methoxy-2-nitrobenzoyl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate is sourced from PubChem (CID 156673663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).