ditert-butyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1,2-dicarboxylate

C28H54N2O6Si — CID 11376186

About ditert-butyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1,2-dicarboxylate

ditert-butyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1,2-dicarboxylate (PubChem CID 11376186) has the molecular formula C28H54N2O6Si and a molecular weight of 542.83 g/mol. Its IUPAC name is ditert-butyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

• Compound Name: ditert-butyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1,2-dicarboxylate
• PubChem CID: 11376186
• Molecular Formula: C28H54N2O6Si
• Molecular Weight: 542.83 g/mol
• Exact Mass: 542.38
• IUPAC Name: ditert-butyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1,2-dicarboxylate
• SMILES: CC(=O)N[C@@H](CC(C)C)[C@H]1[C@H](CO[Si](C)(C)C(C)(C)C)C[C@H](C(=O)OC(C)(C)C)N1C(=O)OC(C)(C)C
• InChI: InChI=1S/C28H54N2O6Si/c1-18(2)15-21(29-19(3)31)23-20(17-34-37(13,14)28(10,11)12)16-22(24(32)35-26(4,5)6)30(23)25(33)36-27(7,8)9/h18,20-23H,15-17H2,1-14H3,(H,29,31)/t20-,21-,22+,23+/m0/s1
• InChIKey: VZHQPUYTADSXGS-MYDTUXCISA-N
• XLogP: 5.89
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.83
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1,2-dicarboxylate?

The IUPAC name of ditert-butyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1,2-dicarboxylate (CID 11376186) is ditert-butyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1,2-dicarboxylate.

What is the SMILES notation for ditert-butyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1,2-dicarboxylate?

The canonical SMILES for ditert-butyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1,2-dicarboxylate is CC(=O)N[C@@H](CC(C)C)[C@H]1[C@H](CO[Si](C)(C)C(C)(C)C)C[C@H](C(=O)OC(C)(C)C)N1C(=O)OC(C)(C)C.

What is the InChIKey of ditert-butyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1,2-dicarboxylate?

The InChIKey is VZHQPUYTADSXGS-MYDTUXCISA-N. The full InChI is InChI=1S/C28H54N2O6Si/c1-18(2)15-21(29-19(3)31)23-20(17-34-37(13,14)28(10,11)12)16-22(24(32)35-26(4,5)6)30(23)25(33)36-27(7,8)9/h18,20-23H,15-17H2,1-14H3,(H,29,31)/t20-,21-,22+,23+/m0/s1.

What are the key properties of ditert-butyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1,2-dicarboxylate?

ditert-butyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1,2-dicarboxylate has a molecular weight of 542.83 g/mol, XLogP of 5.89, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 11376186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).