tert-butyl (2S,4R)-4-tert-butyl-2-dimethylsilyloxy-2-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-trityloxybutan-2-yl]pyrrolidine-1-carboxylate

C44H64N2O6Si — CID 173291258

About tert-butyl (2S,4R)-4-tert-butyl-2-dimethylsilyloxy-2-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-trityloxybutan-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-4-tert-butyl-2-dimethylsilyloxy-2-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-trityloxybutan-2-yl]pyrrolidine-1-carboxylate (PubChem CID 173291258) has the molecular formula C44H64N2O6Si and a molecular weight of 745.09 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-tert-butyl-2-dimethylsilyloxy-2-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-trityloxybutan-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,4R)-4-tert-butyl-2-dimethylsilyloxy-2-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-trityloxybutan-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 173291258
• Molecular Formula: C44H64N2O6Si
• Molecular Weight: 745.09 g/mol
• Exact Mass: 744.45
• IUPAC Name: tert-butyl (2S,4R)-4-tert-butyl-2-dimethylsilyloxy-2-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-trityloxybutan-2-yl]pyrrolidine-1-carboxylate
• SMILES: CN(CC(CCOC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@@]1(O[SiH](C)C)C[C@H](C(C)(C)C)CN1C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C44H64N2O6Si/c1-40(2,3)37-30-43(52-53(11)12,46(32-37)39(48)51-42(7,8)9)36(31-45(10)38(47)50-41(4,5)6)28-29-49-44(33-22-16-13-17-23-33,34-24-18-14-19-25-34)35-26-20-15-21-27-35/h13-27,36-37,53H,28-32H2,1-12H3/t36?,37-,43-/m0/s1
• InChIKey: BOFPYCAEZHSOCF-HBQQGESKSA-N
• XLogP: 9.87
• TPSA: 77.54 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.09
LogP ≤ 5	9.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-tert-butyl-2-dimethylsilyloxy-2-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-trityloxybutan-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,4R)-4-tert-butyl-2-dimethylsilyloxy-2-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-trityloxybutan-2-yl]pyrrolidine-1-carboxylate (CID 173291258) is tert-butyl (2S,4R)-4-tert-butyl-2-dimethylsilyloxy-2-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-trityloxybutan-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,4R)-4-tert-butyl-2-dimethylsilyloxy-2-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-trityloxybutan-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,4R)-4-tert-butyl-2-dimethylsilyloxy-2-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-trityloxybutan-2-yl]pyrrolidine-1-carboxylate is CN(CC(CCOC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@@]1(O[SiH](C)C)C[C@H](C(C)(C)C)CN1C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S,4R)-4-tert-butyl-2-dimethylsilyloxy-2-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-trityloxybutan-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is BOFPYCAEZHSOCF-HBQQGESKSA-N. The full InChI is InChI=1S/C44H64N2O6Si/c1-40(2,3)37-30-43(52-53(11)12,46(32-37)39(48)51-42(7,8)9)36(31-45(10)38(47)50-41(4,5)6)28-29-49-44(33-22-16-13-17-23-33,34-24-18-14-19-25-34)35-26-20-15-21-27-35/h13-27,36-37,53H,28-32H2,1-12H3/t36?,37-,43-/m0/s1.

What are the key properties of tert-butyl (2S,4R)-4-tert-butyl-2-dimethylsilyloxy-2-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-trityloxybutan-2-yl]pyrrolidine-1-carboxylate?

tert-butyl (2S,4R)-4-tert-butyl-2-dimethylsilyloxy-2-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-trityloxybutan-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 745.09 g/mol, XLogP of 9.87, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4R)-4-tert-butyl-2-dimethylsilyloxy-2-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-trityloxybutan-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 173291258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).