ethyl 6-bromo-1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-8-ethoxy-4-oxoquinoline-3-carboxylate

C26H40BrNO5Si — CID 58712678

About ethyl 6-bromo-1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-8-ethoxy-4-oxoquinoline-3-carboxylate

ethyl 6-bromo-1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-8-ethoxy-4-oxoquinoline-3-carboxylate (PubChem CID 58712678) has the molecular formula C26H40BrNO5Si and a molecular weight of 554.60 g/mol. Its IUPAC name is ethyl 6-bromo-1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-8-ethoxy-4-oxoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-bromo-1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-8-ethoxy-4-oxoquinoline-3-carboxylate
• PubChem CID: 58712678
• Molecular Formula: C26H40BrNO5Si
• Molecular Weight: 554.60 g/mol
• Exact Mass: 553.19
• IUPAC Name: ethyl 6-bromo-1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-8-ethoxy-4-oxoquinoline-3-carboxylate
• SMILES: CCOC(=O)c1cn([C@H](CO[Si](C)(C)C(C)(C)C)C(C)(C)C)c2c(OCC)cc(Br)cc2c1=O
• InChI: InChI=1S/C26H40BrNO5Si/c1-11-31-20-14-17(27)13-18-22(20)28(15-19(23(18)29)24(30)32-12-2)21(25(3,4)5)16-33-34(9,10)26(6,7)8/h13-15,21H,11-12,16H2,1-10H3/t21-/m1/s1
• InChIKey: WYWKVBSZGPCPOA-OAQYLSRUSA-N
• XLogP: 6.95
• TPSA: 66.76 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.60
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-8-ethoxy-4-oxoquinoline-3-carboxylate?

The IUPAC name of ethyl 6-bromo-1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-8-ethoxy-4-oxoquinoline-3-carboxylate (CID 58712678) is ethyl 6-bromo-1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-8-ethoxy-4-oxoquinoline-3-carboxylate.

What is the SMILES notation for ethyl 6-bromo-1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-8-ethoxy-4-oxoquinoline-3-carboxylate?

The canonical SMILES for ethyl 6-bromo-1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-8-ethoxy-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn([C@H](CO[Si](C)(C)C(C)(C)C)C(C)(C)C)c2c(OCC)cc(Br)cc2c1=O.

What is the InChIKey of ethyl 6-bromo-1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-8-ethoxy-4-oxoquinoline-3-carboxylate?

The InChIKey is WYWKVBSZGPCPOA-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H40BrNO5Si/c1-11-31-20-14-17(27)13-18-22(20)28(15-19(23(18)29)24(30)32-12-2)21(25(3,4)5)16-33-34(9,10)26(6,7)8/h13-15,21H,11-12,16H2,1-10H3/t21-/m1/s1.

What are the key properties of ethyl 6-bromo-1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-8-ethoxy-4-oxoquinoline-3-carboxylate?

ethyl 6-bromo-1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-8-ethoxy-4-oxoquinoline-3-carboxylate has a molecular weight of 554.60 g/mol, XLogP of 6.95, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-bromo-1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-8-ethoxy-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 58712678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).