tert-butyl (2S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(E)-1-cyano-2-(dimethylamino)ethenyl]pyrrolidine-1-carboxylate

C31H43N3O3Si — CID 158982369

About tert-butyl (2S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(E)-1-cyano-2-(dimethylamino)ethenyl]pyrrolidine-1-carboxylate

tert-butyl (2S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(E)-1-cyano-2-(dimethylamino)ethenyl]pyrrolidine-1-carboxylate (PubChem CID 158982369) has the molecular formula C31H43N3O3Si and a molecular weight of 533.79 g/mol. Its IUPAC name is tert-butyl (2S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(E)-1-cyano-2-(dimethylamino)ethenyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(E)-1-cyano-2-(dimethylamino)ethenyl]pyrrolidine-1-carboxylate
• PubChem CID: 158982369
• Molecular Formula: C31H43N3O3Si
• Molecular Weight: 533.79 g/mol
• Exact Mass: 533.31
• IUPAC Name: tert-butyl (2S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(E)-1-cyano-2-(dimethylamino)ethenyl]pyrrolidine-1-carboxylate
• SMILES: CN(C)/C=C(/C#N)[C@H]1CC[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N1C(=O)OC(C)(C)C
• InChI: InChI=1S/C31H43N3O3Si/c1-30(2,3)37-29(35)34-25(19-20-28(34)24(21-32)22-33(7)8)23-36-38(31(4,5)6,26-15-11-9-12-16-26)27-17-13-10-14-18-27/h9-18,22,25,28H,19-20,23H2,1-8H3/b24-22-/t25-,28+/m0/s1
• InChIKey: VUELUIMCWPGKTM-RGCPWVFBSA-N
• XLogP: 5.30
• TPSA: 65.80 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.79
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(E)-1-cyano-2-(dimethylamino)ethenyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(E)-1-cyano-2-(dimethylamino)ethenyl]pyrrolidine-1-carboxylate (CID 158982369) is tert-butyl (2S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(E)-1-cyano-2-(dimethylamino)ethenyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(E)-1-cyano-2-(dimethylamino)ethenyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(E)-1-cyano-2-(dimethylamino)ethenyl]pyrrolidine-1-carboxylate is CN(C)/C=C(/C#N)[C@H]1CC[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(E)-1-cyano-2-(dimethylamino)ethenyl]pyrrolidine-1-carboxylate?

The InChIKey is VUELUIMCWPGKTM-RGCPWVFBSA-N. The full InChI is InChI=1S/C31H43N3O3Si/c1-30(2,3)37-29(35)34-25(19-20-28(34)24(21-32)22-33(7)8)23-36-38(31(4,5)6,26-15-11-9-12-16-26)27-17-13-10-14-18-27/h9-18,22,25,28H,19-20,23H2,1-8H3/b24-22-/t25-,28+/m0/s1.

What are the key properties of tert-butyl (2S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(E)-1-cyano-2-(dimethylamino)ethenyl]pyrrolidine-1-carboxylate?

tert-butyl (2S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(E)-1-cyano-2-(dimethylamino)ethenyl]pyrrolidine-1-carboxylate has a molecular weight of 533.79 g/mol, XLogP of 5.30, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(E)-1-cyano-2-(dimethylamino)ethenyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 158982369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).