tert-butyl (2S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-methoxyphenyl)-2,5-dihydropyrrole-1-carboxylate

C33H41NO4Si — CID 101231596

About tert-butyl (2S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-methoxyphenyl)-2,5-dihydropyrrole-1-carboxylate

tert-butyl (2S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-methoxyphenyl)-2,5-dihydropyrrole-1-carboxylate (PubChem CID 101231596) has the molecular formula C33H41NO4Si and a molecular weight of 543.78 g/mol. Its IUPAC name is tert-butyl (2S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-methoxyphenyl)-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-methoxyphenyl)-2,5-dihydropyrrole-1-carboxylate
• PubChem CID: 101231596
• Molecular Formula: C33H41NO4Si
• Molecular Weight: 543.78 g/mol
• Exact Mass: 543.28
• IUPAC Name: tert-butyl (2S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-methoxyphenyl)-2,5-dihydropyrrole-1-carboxylate
• SMILES: COc1ccc([C@@H]2C=C[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)N2C(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C33H41NO4Si/c1-32(2,3)38-31(35)34-26(20-23-30(34)25-18-21-27(36-7)22-19-25)24-37-39(33(4,5)6,28-14-10-8-11-15-28)29-16-12-9-13-17-29/h8-23,26,30H,24H2,1-7H3/t26-,30-/m0/s1
• InChIKey: JEPAFFARSYQQCV-YZNIXAGQSA-N
• XLogP: 6.49
• TPSA: 48.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.78
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-methoxyphenyl)-2,5-dihydropyrrole-1-carboxylate?

The IUPAC name of tert-butyl (2S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-methoxyphenyl)-2,5-dihydropyrrole-1-carboxylate (CID 101231596) is tert-butyl (2S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-methoxyphenyl)-2,5-dihydropyrrole-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-methoxyphenyl)-2,5-dihydropyrrole-1-carboxylate?

The canonical SMILES for tert-butyl (2S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-methoxyphenyl)-2,5-dihydropyrrole-1-carboxylate is COc1ccc([C@@H]2C=C[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)N2C(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl (2S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-methoxyphenyl)-2,5-dihydropyrrole-1-carboxylate?

The InChIKey is JEPAFFARSYQQCV-YZNIXAGQSA-N. The full InChI is InChI=1S/C33H41NO4Si/c1-32(2,3)38-31(35)34-26(20-23-30(34)25-18-21-27(36-7)22-19-25)24-37-39(33(4,5)6,28-14-10-8-11-15-28)29-16-12-9-13-17-29/h8-23,26,30H,24H2,1-7H3/t26-,30-/m0/s1.

What are the key properties of tert-butyl (2S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-methoxyphenyl)-2,5-dihydropyrrole-1-carboxylate?

tert-butyl (2S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-methoxyphenyl)-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 543.78 g/mol, XLogP of 6.49, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-methoxyphenyl)-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 101231596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).