ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-4-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carboxylate

C30H48BNO6Si — CID 59784007

About ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-4-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carboxylate

ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-4-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carboxylate (PubChem CID 59784007) has the molecular formula C30H48BNO6Si and a molecular weight of 557.61 g/mol. Its IUPAC name is ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-4-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-4-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carboxylate
• PubChem CID: 59784007
• Molecular Formula: C30H48BNO6Si
• Molecular Weight: 557.61 g/mol
• Exact Mass: 557.33
• IUPAC Name: ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-4-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carboxylate
• SMILES: CCOC(=O)c1cn([C@H](CO[Si](C)(C)C(C)(C)C)C(C)(C)C)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2c1=O
• InChI: InChI=1S/C30H48BNO6Si/c1-14-35-26(34)22-18-32(24(27(2,3)4)19-36-39(12,13)28(5,6)7)23-16-15-20(17-21(23)25(22)33)31-37-29(8,9)30(10,11)38-31/h15-18,24H,14,19H2,1-13H3/t24-/m1/s1
• InChIKey: XWLLNBUOIGNCSG-XMMPIXPASA-N
• XLogP: 6.09
• TPSA: 75.99 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.61
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-4-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carboxylate?

The IUPAC name of ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-4-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carboxylate (CID 59784007) is ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-4-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carboxylate.

What is the SMILES notation for ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-4-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carboxylate?

The canonical SMILES for ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-4-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carboxylate is CCOC(=O)c1cn([C@H](CO[Si](C)(C)C(C)(C)C)C(C)(C)C)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2c1=O.

What is the InChIKey of ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-4-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carboxylate?

The InChIKey is XWLLNBUOIGNCSG-XMMPIXPASA-N. The full InChI is InChI=1S/C30H48BNO6Si/c1-14-35-26(34)22-18-32(24(27(2,3)4)19-36-39(12,13)28(5,6)7)23-16-15-20(17-21(23)25(22)33)31-37-29(8,9)30(10,11)38-31/h15-18,24H,14,19H2,1-13H3/t24-/m1/s1.

What are the key properties of ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-4-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carboxylate?

ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-4-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carboxylate has a molecular weight of 557.61 g/mol, XLogP of 6.09, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-4-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carboxylate is sourced from PubChem (CID 59784007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).