tert-butyl (3R,4S)-3-[[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]amino]methyl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate

C38H54F2N4O4Si — CID 90458534

About tert-butyl (3R,4S)-3-[[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]amino]methyl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate

tert-butyl (3R,4S)-3-[[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]amino]methyl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate (PubChem CID 90458534) has the molecular formula C38H54F2N4O4Si and a molecular weight of 696.96 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-[[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]amino]methyl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R,4S)-3-[[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]amino]methyl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate
• PubChem CID: 90458534
• Molecular Formula: C38H54F2N4O4Si
• Molecular Weight: 696.96 g/mol
• Exact Mass: 696.39
• IUPAC Name: tert-butyl (3R,4S)-3-[[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]amino]methyl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C[C@@H](CN[C@@H](c2nc(-c3cc(F)ccc3F)cn2Cc2ccccc2)C2CCOCC2)[C@H](O[Si](C)(C)C(C)(C)C)C1
• InChI: InChI=1S/C38H54F2N4O4Si/c1-37(2,3)47-36(45)44-23-28(33(25-44)48-49(7,8)38(4,5)6)21-41-34(27-16-18-46-19-17-27)35-42-32(30-20-29(39)14-15-31(30)40)24-43(35)22-26-12-10-9-11-13-26/h9-15,20,24,27-28,33-34,41H,16-19,21-23,25H2,1-8H3/t28-,33-,34-/m1/s1
• InChIKey: VWDGJVMXFOURAV-RCFSOVDESA-N
• XLogP: 8.19
• TPSA: 77.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.96
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-3-[[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]amino]methyl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (3R,4S)-3-[[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]amino]methyl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate (CID 90458534) is tert-butyl (3R,4S)-3-[[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]amino]methyl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R,4S)-3-[[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]amino]methyl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R,4S)-3-[[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]amino]methyl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](CN[C@@H](c2nc(-c3cc(F)ccc3F)cn2Cc2ccccc2)C2CCOCC2)[C@H](O[Si](C)(C)C(C)(C)C)C1.

What is the InChIKey of tert-butyl (3R,4S)-3-[[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]amino]methyl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate?

The InChIKey is VWDGJVMXFOURAV-RCFSOVDESA-N. The full InChI is InChI=1S/C38H54F2N4O4Si/c1-37(2,3)47-36(45)44-23-28(33(25-44)48-49(7,8)38(4,5)6)21-41-34(27-16-18-46-19-17-27)35-42-32(30-20-29(39)14-15-31(30)40)24-43(35)22-26-12-10-9-11-13-26/h9-15,20,24,27-28,33-34,41H,16-19,21-23,25H2,1-8H3/t28-,33-,34-/m1/s1.

What are the key properties of tert-butyl (3R,4S)-3-[[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]amino]methyl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate?

tert-butyl (3R,4S)-3-[[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]amino]methyl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate has a molecular weight of 696.96 g/mol, XLogP of 8.19, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R,4S)-3-[[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]amino]methyl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 90458534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).