tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]imidazol-2-yl]pyrrolidine-1-carboxylate

C27H39N5O4Si — CID 156873452

About tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]imidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 156873452) has the molecular formula C27H39N5O4Si and a molecular weight of 525.73 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]imidazol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 156873452
• Molecular Formula: C27H39N5O4Si
• Molecular Weight: 525.73 g/mol
• Exact Mass: 525.28
• IUPAC Name: tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]imidazol-2-yl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1c1nccn1Cc1nc(-c2ccccc2)no1
• InChI: InChI=1S/C27H39N5O4Si/c1-26(2,3)34-25(33)32-17-20(36-37(7,8)27(4,5)6)16-21(32)24-28-14-15-31(24)18-22-29-23(30-35-22)19-12-10-9-11-13-19/h9-15,20-21H,16-18H2,1-8H3/t20-,21+/m1/s1
• InChIKey: SLJKKWHRXLWKDN-RTWAWAEBSA-N
• XLogP: 6.05
• TPSA: 95.51 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.73
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]imidazol-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]imidazol-2-yl]pyrrolidine-1-carboxylate (CID 156873452) is tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]imidazol-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]imidazol-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]imidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1c1nccn1Cc1nc(-c2ccccc2)no1.

What is the InChIKey of tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]imidazol-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is SLJKKWHRXLWKDN-RTWAWAEBSA-N. The full InChI is InChI=1S/C27H39N5O4Si/c1-26(2,3)34-25(33)32-17-20(36-37(7,8)27(4,5)6)16-21(32)24-28-14-15-31(24)18-22-29-23(30-35-22)19-12-10-9-11-13-19/h9-15,20-21H,16-18H2,1-8H3/t20-,21+/m1/s1.

What are the key properties of tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]imidazol-2-yl]pyrrolidine-1-carboxylate?

tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 525.73 g/mol, XLogP of 6.05, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 156873452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).