tert-butyl (2S,4R)-2-[(1R)-1-[benzyl(hydroxy)amino]but-3-enyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate

C36H48N2O4Si — CID 100985161

About tert-butyl (2S,4R)-2-[(1R)-1-[benzyl(hydroxy)amino]but-3-enyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-[(1R)-1-[benzyl(hydroxy)amino]but-3-enyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate (PubChem CID 100985161) has the molecular formula C36H48N2O4Si and a molecular weight of 600.88 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[(1R)-1-[benzyl(hydroxy)amino]but-3-enyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,4R)-2-[(1R)-1-[benzyl(hydroxy)amino]but-3-enyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate
• PubChem CID: 100985161
• Molecular Formula: C36H48N2O4Si
• Molecular Weight: 600.88 g/mol
• Exact Mass: 600.34
• IUPAC Name: tert-butyl (2S,4R)-2-[(1R)-1-[benzyl(hydroxy)amino]but-3-enyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate
• SMILES: C=CC[C@H]([C@@H]1C[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CN1C(=O)OC(C)(C)C)N(O)Cc1ccccc1
• InChI: InChI=1S/C36H48N2O4Si/c1-8-18-32(38(40)26-28-19-12-9-13-20-28)33-25-29(27-37(33)34(39)41-35(2,3)4)42-43(36(5,6)7,30-21-14-10-15-22-30)31-23-16-11-17-24-31/h8-17,19-24,29,32-33,40H,1,18,25-27H2,2-7H3/t29-,32-,33+/m1/s1
• InChIKey: QDMLKMVNFRFZFL-FNTXHVAFSA-N
• XLogP: 6.78
• TPSA: 62.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.88
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[(1R)-1-[benzyl(hydroxy)amino]but-3-enyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,4R)-2-[(1R)-1-[benzyl(hydroxy)amino]but-3-enyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate (CID 100985161) is tert-butyl (2S,4R)-2-[(1R)-1-[benzyl(hydroxy)amino]but-3-enyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,4R)-2-[(1R)-1-[benzyl(hydroxy)amino]but-3-enyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,4R)-2-[(1R)-1-[benzyl(hydroxy)amino]but-3-enyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate is C=CC[C@H]([C@@H]1C[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CN1C(=O)OC(C)(C)C)N(O)Cc1ccccc1.

What is the InChIKey of tert-butyl (2S,4R)-2-[(1R)-1-[benzyl(hydroxy)amino]but-3-enyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate?

The InChIKey is QDMLKMVNFRFZFL-FNTXHVAFSA-N. The full InChI is InChI=1S/C36H48N2O4Si/c1-8-18-32(38(40)26-28-19-12-9-13-20-28)33-25-29(27-37(33)34(39)41-35(2,3)4)42-43(36(5,6)7,30-21-14-10-15-22-30)31-23-16-11-17-24-31/h8-17,19-24,29,32-33,40H,1,18,25-27H2,2-7H3/t29-,32-,33+/m1/s1.

What are the key properties of tert-butyl (2S,4R)-2-[(1R)-1-[benzyl(hydroxy)amino]but-3-enyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate?

tert-butyl (2S,4R)-2-[(1R)-1-[benzyl(hydroxy)amino]but-3-enyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate has a molecular weight of 600.88 g/mol, XLogP of 6.78, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4R)-2-[(1R)-1-[benzyl(hydroxy)amino]but-3-enyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 100985161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).