methyl (4R,5S)-2-[2-[[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]iminomethyl]phenyl]-5-phenyl-1,3,2-dioxaborolane-4-carboxylate

C31H38BNO5Si — CID 102279588

About methyl (4R,5S)-2-[2-[[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]iminomethyl]phenyl]-5-phenyl-1,3,2-dioxaborolane-4-carboxylate

methyl (4R,5S)-2-[2-[[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]iminomethyl]phenyl]-5-phenyl-1,3,2-dioxaborolane-4-carboxylate (PubChem CID 102279588) has the molecular formula C31H38BNO5Si and a molecular weight of 543.55 g/mol. Its IUPAC name is methyl (4R,5S)-2-[2-[[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]iminomethyl]phenyl]-5-phenyl-1,3,2-dioxaborolane-4-carboxylate.

Molecular Properties

• Compound Name: methyl (4R,5S)-2-[2-[[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]iminomethyl]phenyl]-5-phenyl-1,3,2-dioxaborolane-4-carboxylate
• PubChem CID: 102279588
• Molecular Formula: C31H38BNO5Si
• Molecular Weight: 543.55 g/mol
• Exact Mass: 543.26
• IUPAC Name: methyl (4R,5S)-2-[2-[[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]iminomethyl]phenyl]-5-phenyl-1,3,2-dioxaborolane-4-carboxylate
• SMILES: COC(=O)[C@@H]1OB(c2ccccc2/C=N/[C@H](CO[Si](C)(C)C(C)(C)C)c2ccccc2)O[C@H]1c1ccccc1
• InChI: InChI=1S/C31H38BNO5Si/c1-31(2,3)39(5,6)36-22-27(23-15-9-7-10-16-23)33-21-25-19-13-14-20-26(25)32-37-28(24-17-11-8-12-18-24)29(38-32)30(34)35-4/h7-21,27-29H,22H2,1-6H3/b33-21+/t27-,28+,29-/m1/s1
• InChIKey: JGBLATVFOHRJKY-XTYBCTHKSA-N
• XLogP: 5.89
• TPSA: 66.35 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.55
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (4R,5S)-2-[2-[[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]iminomethyl]phenyl]-5-phenyl-1,3,2-dioxaborolane-4-carboxylate?

The IUPAC name of methyl (4R,5S)-2-[2-[[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]iminomethyl]phenyl]-5-phenyl-1,3,2-dioxaborolane-4-carboxylate (CID 102279588) is methyl (4R,5S)-2-[2-[[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]iminomethyl]phenyl]-5-phenyl-1,3,2-dioxaborolane-4-carboxylate.

What is the SMILES notation for methyl (4R,5S)-2-[2-[[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]iminomethyl]phenyl]-5-phenyl-1,3,2-dioxaborolane-4-carboxylate?

The canonical SMILES for methyl (4R,5S)-2-[2-[[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]iminomethyl]phenyl]-5-phenyl-1,3,2-dioxaborolane-4-carboxylate is COC(=O)[C@@H]1OB(c2ccccc2/C=N/[C@H](CO[Si](C)(C)C(C)(C)C)c2ccccc2)O[C@H]1c1ccccc1.

What is the InChIKey of methyl (4R,5S)-2-[2-[[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]iminomethyl]phenyl]-5-phenyl-1,3,2-dioxaborolane-4-carboxylate?

The InChIKey is JGBLATVFOHRJKY-XTYBCTHKSA-N. The full InChI is InChI=1S/C31H38BNO5Si/c1-31(2,3)39(5,6)36-22-27(23-15-9-7-10-16-23)33-21-25-19-13-14-20-26(25)32-37-28(24-17-11-8-12-18-24)29(38-32)30(34)35-4/h7-21,27-29H,22H2,1-6H3/b33-21+/t27-,28+,29-/m1/s1.

What are the key properties of methyl (4R,5S)-2-[2-[[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]iminomethyl]phenyl]-5-phenyl-1,3,2-dioxaborolane-4-carboxylate?

methyl (4R,5S)-2-[2-[[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]iminomethyl]phenyl]-5-phenyl-1,3,2-dioxaborolane-4-carboxylate has a molecular weight of 543.55 g/mol, XLogP of 5.89, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R,5S)-2-[2-[[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]iminomethyl]phenyl]-5-phenyl-1,3,2-dioxaborolane-4-carboxylate is sourced from PubChem (CID 102279588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).