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

C39H48N2O4Si — CID 100985155

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

tert-butyl (2S,4R)-2-[(S)-[benzyl(hydroxy)amino]-phenylmethyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate (PubChem CID 100985155) has the molecular formula C39H48N2O4Si and a molecular weight of 636.91 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[(S)-[benzyl(hydroxy)amino]-phenylmethyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,4R)-2-[(S)-[benzyl(hydroxy)amino]-phenylmethyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate
• PubChem CID: 100985155
• Molecular Formula: C39H48N2O4Si
• Molecular Weight: 636.91 g/mol
• Exact Mass: 636.34
• IUPAC Name: tert-butyl (2S,4R)-2-[(S)-[benzyl(hydroxy)amino]-phenylmethyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H]1[C@H](c1ccccc1)N(O)Cc1ccccc1
• InChI: InChI=1S/C39H48N2O4Si/c1-38(2,3)44-37(42)40-29-32(45-46(39(4,5)6,33-23-15-9-16-24-33)34-25-17-10-18-26-34)27-35(40)36(31-21-13-8-14-22-31)41(43)28-30-19-11-7-12-20-30/h7-26,32,35-36,43H,27-29H2,1-6H3/t32-,35+,36+/m1/s1
• InChIKey: LVYVWKKRYHGGTN-GRGGVALCSA-N
• XLogP: 7.57
• TPSA: 62.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.91
LogP ≤ 5	7.57
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-[(S)-[benzyl(hydroxy)amino]-phenylmethyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,4R)-2-[(S)-[benzyl(hydroxy)amino]-phenylmethyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate (CID 100985155) is tert-butyl (2S,4R)-2-[(S)-[benzyl(hydroxy)amino]-phenylmethyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate.

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

The canonical SMILES for tert-butyl (2S,4R)-2-[(S)-[benzyl(hydroxy)amino]-phenylmethyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H]1[C@H](c1ccccc1)N(O)Cc1ccccc1.

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

The InChIKey is LVYVWKKRYHGGTN-GRGGVALCSA-N. The full InChI is InChI=1S/C39H48N2O4Si/c1-38(2,3)44-37(42)40-29-32(45-46(39(4,5)6,33-23-15-9-16-24-33)34-25-17-10-18-26-34)27-35(40)36(31-21-13-8-14-22-31)41(43)28-30-19-11-7-12-20-30/h7-26,32,35-36,43H,27-29H2,1-6H3/t32-,35+,36+/m1/s1.

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

tert-butyl (2S,4R)-2-[(S)-[benzyl(hydroxy)amino]-phenylmethyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate has a molecular weight of 636.91 g/mol, XLogP of 7.57, 9 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-[(S)-[benzyl(hydroxy)amino]-phenylmethyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 100985155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).