benzyl (2S)-1-[7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-2,3-dioxooctanoyl]pyrrolidine-2-carboxylate

C33H55NO7Si2 — CID 134917530

About benzyl (2S)-1-[7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-2,3-dioxooctanoyl]pyrrolidine-2-carboxylate

benzyl (2S)-1-[7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-2,3-dioxooctanoyl]pyrrolidine-2-carboxylate (PubChem CID 134917530) has the molecular formula C33H55NO7Si2 and a molecular weight of 633.98 g/mol. Its IUPAC name is benzyl (2S)-1-[7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-2,3-dioxooctanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S)-1-[7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-2,3-dioxooctanoyl]pyrrolidine-2-carboxylate
• PubChem CID: 134917530
• Molecular Formula: C33H55NO7Si2
• Molecular Weight: 633.98 g/mol
• Exact Mass: 633.35
• IUPAC Name: benzyl (2S)-1-[7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-2,3-dioxooctanoyl]pyrrolidine-2-carboxylate
• SMILES: CC(CCC(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)C(=O)C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1
• InChI: InChI=1S/C33H55NO7Si2/c1-24(19-20-26(41-43(10,11)33(5,6)7)23-40-42(8,9)32(2,3)4)28(35)29(36)30(37)34-21-15-18-27(34)31(38)39-22-25-16-13-12-14-17-25/h12-14,16-17,24,26-27H,15,18-23H2,1-11H3/t24?,26?,27-/m0/s1
• InChIKey: FEEWFLMARATJFQ-SDMRFKEVSA-N
• XLogP: 6.69
• TPSA: 99.21 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.98
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-1-[7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-2,3-dioxooctanoyl]pyrrolidine-2-carboxylate?

The IUPAC name of benzyl (2S)-1-[7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-2,3-dioxooctanoyl]pyrrolidine-2-carboxylate (CID 134917530) is benzyl (2S)-1-[7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-2,3-dioxooctanoyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for benzyl (2S)-1-[7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-2,3-dioxooctanoyl]pyrrolidine-2-carboxylate?

The canonical SMILES for benzyl (2S)-1-[7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-2,3-dioxooctanoyl]pyrrolidine-2-carboxylate is CC(CCC(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)C(=O)C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2S)-1-[7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-2,3-dioxooctanoyl]pyrrolidine-2-carboxylate?

The InChIKey is FEEWFLMARATJFQ-SDMRFKEVSA-N. The full InChI is InChI=1S/C33H55NO7Si2/c1-24(19-20-26(41-43(10,11)33(5,6)7)23-40-42(8,9)32(2,3)4)28(35)29(36)30(37)34-21-15-18-27(34)31(38)39-22-25-16-13-12-14-17-25/h12-14,16-17,24,26-27H,15,18-23H2,1-11H3/t24?,26?,27-/m0/s1.

What are the key properties of benzyl (2S)-1-[7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-2,3-dioxooctanoyl]pyrrolidine-2-carboxylate?

benzyl (2S)-1-[7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-2,3-dioxooctanoyl]pyrrolidine-2-carboxylate has a molecular weight of 633.98 g/mol, XLogP of 6.69, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-1-[7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-2,3-dioxooctanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 134917530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).