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

C38H52N2O4Si2 — CID 100985162

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

tert-butyl (2S,4R)-2-[(1R)-1-[benzyl(hydroxy)amino]-3-trimethylsilylprop-2-ynyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate (PubChem CID 100985162) has the molecular formula C38H52N2O4Si2 and a molecular weight of 657.02 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[(1R)-1-[benzyl(hydroxy)amino]-3-trimethylsilylprop-2-ynyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,4R)-2-[(1R)-1-[benzyl(hydroxy)amino]-3-trimethylsilylprop-2-ynyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate
• PubChem CID: 100985162
• Molecular Formula: C38H52N2O4Si2
• Molecular Weight: 657.02 g/mol
• Exact Mass: 656.35
• IUPAC Name: tert-butyl (2S,4R)-2-[(1R)-1-[benzyl(hydroxy)amino]-3-trimethylsilylprop-2-ynyl]-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](C#C[Si](C)(C)C)N(O)Cc1ccccc1
• InChI: InChI=1S/C38H52N2O4Si2/c1-37(2,3)43-36(41)39-29-31(27-35(39)34(25-26-45(7,8)9)40(42)28-30-19-13-10-14-20-30)44-46(38(4,5)6,32-21-15-11-16-22-32)33-23-17-12-18-24-33/h10-24,31,34-35,42H,27-29H2,1-9H3/t31-,34-,35+/m1/s1
• InChIKey: ZIOLMKNGLDSSOV-KZXHCJOXSA-N
• XLogP: 7.08
• TPSA: 62.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.02
LogP ≤ 5	7.08
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl (2S,4R)-2-[(1R)-1-[benzyl(hydroxy)amino]-3-trimethylsilylprop-2-ynyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate (CID 100985162) is tert-butyl (2S,4R)-2-[(1R)-1-[benzyl(hydroxy)amino]-3-trimethylsilylprop-2-ynyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate.

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

The canonical SMILES for tert-butyl (2S,4R)-2-[(1R)-1-[benzyl(hydroxy)amino]-3-trimethylsilylprop-2-ynyl]-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](C#C[Si](C)(C)C)N(O)Cc1ccccc1.

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

The InChIKey is ZIOLMKNGLDSSOV-KZXHCJOXSA-N. The full InChI is InChI=1S/C38H52N2O4Si2/c1-37(2,3)43-36(41)39-29-31(27-35(39)34(25-26-45(7,8)9)40(42)28-30-19-13-10-14-20-30)44-46(38(4,5)6,32-21-15-11-16-22-32)33-23-17-12-18-24-33/h10-24,31,34-35,42H,27-29H2,1-9H3/t31-,34-,35+/m1/s1.

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

tert-butyl (2S,4R)-2-[(1R)-1-[benzyl(hydroxy)amino]-3-trimethylsilylprop-2-ynyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate has a molecular weight of 657.02 g/mol, XLogP of 7.08, 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-[(1R)-1-[benzyl(hydroxy)amino]-3-trimethylsilylprop-2-ynyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 100985162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).