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

C34H46N2O4Si — CID 100985157

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

tert-butyl (2S,4R)-2-[(1S)-1-[benzyl(hydroxy)amino]ethyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate (PubChem CID 100985157) has the molecular formula C34H46N2O4Si and a molecular weight of 574.84 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[(1S)-1-[benzyl(hydroxy)amino]ethyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,4R)-2-[(1S)-1-[benzyl(hydroxy)amino]ethyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate
• PubChem CID: 100985157
• Molecular Formula: C34H46N2O4Si
• Molecular Weight: 574.84 g/mol
• Exact Mass: 574.32
• IUPAC Name: tert-butyl (2S,4R)-2-[(1S)-1-[benzyl(hydroxy)amino]ethyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate
• SMILES: C[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/C34H46N2O4Si/c1-26(36(38)24-27-17-11-8-12-18-27)31-23-28(25-35(31)32(37)39-33(2,3)4)40-41(34(5,6)7,29-19-13-9-14-20-29)30-21-15-10-16-22-30/h8-22,26,28,31,38H,23-25H2,1-7H3/t26-,28+,31-/m0/s1
• InChIKey: MPHQLFXJIGXJGO-WITQPIFISA-N
• XLogP: 6.22
• TPSA: 62.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.84
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', '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-[(1S)-1-[benzyl(hydroxy)amino]ethyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,4R)-2-[(1S)-1-[benzyl(hydroxy)amino]ethyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate (CID 100985157) is tert-butyl (2S,4R)-2-[(1S)-1-[benzyl(hydroxy)amino]ethyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate.

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

The canonical SMILES for tert-butyl (2S,4R)-2-[(1S)-1-[benzyl(hydroxy)amino]ethyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate is C[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-[(1S)-1-[benzyl(hydroxy)amino]ethyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate?

The InChIKey is MPHQLFXJIGXJGO-WITQPIFISA-N. The full InChI is InChI=1S/C34H46N2O4Si/c1-26(36(38)24-27-17-11-8-12-18-27)31-23-28(25-35(31)32(37)39-33(2,3)4)40-41(34(5,6)7,29-19-13-9-14-20-29)30-21-15-10-16-22-30/h8-22,26,28,31,38H,23-25H2,1-7H3/t26-,28+,31-/m0/s1.

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

tert-butyl (2S,4R)-2-[(1S)-1-[benzyl(hydroxy)amino]ethyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate has a molecular weight of 574.84 g/mol, XLogP of 6.22, 8 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-[(1S)-1-[benzyl(hydroxy)amino]ethyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 100985157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).