methyl N-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-1-phenylethyl]iminooxolan-3-yl]phenyl]carbamate

C26H36N2O4Si — CID 135016704

About methyl N-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-1-phenylethyl]iminooxolan-3-yl]phenyl]carbamate

methyl N-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-1-phenylethyl]iminooxolan-3-yl]phenyl]carbamate (PubChem CID 135016704) has the molecular formula C26H36N2O4Si and a molecular weight of 468.67 g/mol. Its IUPAC name is methyl N-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-1-phenylethyl]iminooxolan-3-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-1-phenylethyl]iminooxolan-3-yl]phenyl]carbamate
• PubChem CID: 135016704
• Molecular Formula: C26H36N2O4Si
• Molecular Weight: 468.67 g/mol
• Exact Mass: 468.24
• IUPAC Name: methyl N-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-1-phenylethyl]iminooxolan-3-yl]phenyl]carbamate
• SMILES: COC(=O)Nc1ccccc1C1(O[Si](C)(C)C(C)(C)C)CCO/C1=N\[C@@H](C)c1ccccc1
• InChI: InChI=1S/C26H36N2O4Si/c1-19(20-13-9-8-10-14-20)27-23-26(17-18-31-23,32-33(6,7)25(2,3)4)21-15-11-12-16-22(21)28-24(29)30-5/h8-16,19H,17-18H2,1-7H3,(H,28,29)/b27-23-/t19-,26?/m0/s1
• InChIKey: FIQVYNHYTLACIP-RIMUZPCYSA-N
• XLogP: 6.66
• TPSA: 69.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.67
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 N-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-1-phenylethyl]iminooxolan-3-yl]phenyl]carbamate?

The IUPAC name of methyl N-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-1-phenylethyl]iminooxolan-3-yl]phenyl]carbamate (CID 135016704) is methyl N-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-1-phenylethyl]iminooxolan-3-yl]phenyl]carbamate.

What is the SMILES notation for methyl N-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-1-phenylethyl]iminooxolan-3-yl]phenyl]carbamate?

The canonical SMILES for methyl N-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-1-phenylethyl]iminooxolan-3-yl]phenyl]carbamate is COC(=O)Nc1ccccc1C1(O[Si](C)(C)C(C)(C)C)CCO/C1=N\[C@@H](C)c1ccccc1.

What is the InChIKey of methyl N-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-1-phenylethyl]iminooxolan-3-yl]phenyl]carbamate?

The InChIKey is FIQVYNHYTLACIP-RIMUZPCYSA-N. The full InChI is InChI=1S/C26H36N2O4Si/c1-19(20-13-9-8-10-14-20)27-23-26(17-18-31-23,32-33(6,7)25(2,3)4)21-15-11-12-16-22(21)28-24(29)30-5/h8-16,19H,17-18H2,1-7H3,(H,28,29)/b27-23-/t19-,26?/m0/s1.

What are the key properties of methyl N-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-1-phenylethyl]iminooxolan-3-yl]phenyl]carbamate?

methyl N-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-1-phenylethyl]iminooxolan-3-yl]phenyl]carbamate has a molecular weight of 468.67 g/mol, XLogP of 6.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-1-phenylethyl]iminooxolan-3-yl]phenyl]carbamate is sourced from PubChem (CID 135016704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).