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

C37H46N2O6Si — CID 100985163

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

tert-butyl (2S,4R)-2-[(1S)-1-[benzyl(hydroxy)amino]-4-methoxy-4-oxobut-2-ynyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate (PubChem CID 100985163) has the molecular formula C37H46N2O6Si and a molecular weight of 642.87 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[(1S)-1-[benzyl(hydroxy)amino]-4-methoxy-4-oxobut-2-ynyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,4R)-2-[(1S)-1-[benzyl(hydroxy)amino]-4-methoxy-4-oxobut-2-ynyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate
• PubChem CID: 100985163
• Molecular Formula: C37H46N2O6Si
• Molecular Weight: 642.87 g/mol
• Exact Mass: 642.31
• IUPAC Name: tert-butyl (2S,4R)-2-[(1S)-1-[benzyl(hydroxy)amino]-4-methoxy-4-oxobut-2-ynyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate
• SMILES: COC(=O)C#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/C37H46N2O6Si/c1-36(2,3)44-35(41)38-27-29(25-33(38)32(23-24-34(40)43-7)39(42)26-28-17-11-8-12-18-28)45-46(37(4,5)6,30-19-13-9-14-20-30)31-21-15-10-16-22-31/h8-22,29,32-33,42H,25-27H2,1-7H3/t29-,32+,33+/m1/s1
• InChIKey: XPNVNQJBWBMVGV-CDSZWMAJSA-N
• XLogP: 5.38
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.87
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl (2S,4R)-2-[(1S)-1-[benzyl(hydroxy)amino]-4-methoxy-4-oxobut-2-ynyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate (CID 100985163) is tert-butyl (2S,4R)-2-[(1S)-1-[benzyl(hydroxy)amino]-4-methoxy-4-oxobut-2-ynyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate.

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

The canonical SMILES for tert-butyl (2S,4R)-2-[(1S)-1-[benzyl(hydroxy)amino]-4-methoxy-4-oxobut-2-ynyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate is COC(=O)C#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]-4-methoxy-4-oxobut-2-ynyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate?

The InChIKey is XPNVNQJBWBMVGV-CDSZWMAJSA-N. The full InChI is InChI=1S/C37H46N2O6Si/c1-36(2,3)44-35(41)38-27-29(25-33(38)32(23-24-34(40)43-7)39(42)26-28-17-11-8-12-18-28)45-46(37(4,5)6,30-19-13-9-14-20-30)31-21-15-10-16-22-31/h8-22,29,32-33,42H,25-27H2,1-7H3/t29-,32+,33+/m1/s1.

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

tert-butyl (2S,4R)-2-[(1S)-1-[benzyl(hydroxy)amino]-4-methoxy-4-oxobut-2-ynyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate has a molecular weight of 642.87 g/mol, XLogP of 5.38, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4R)-2-[(1S)-1-[benzyl(hydroxy)amino]-4-methoxy-4-oxobut-2-ynyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 100985163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).