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

C33H55NO5Si2 — CID 134872573

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

benzyl (2S)-1-[7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyloct-2-ynoyl]pyrrolidine-2-carboxylate (PubChem CID 134872573) has the molecular formula C33H55NO5Si2 and a molecular weight of 601.98 g/mol. Its IUPAC name is benzyl (2S)-1-[7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyloct-2-ynoyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S)-1-[7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyloct-2-ynoyl]pyrrolidine-2-carboxylate
• PubChem CID: 134872573
• Molecular Formula: C33H55NO5Si2
• Molecular Weight: 601.98 g/mol
• Exact Mass: 601.36
• IUPAC Name: benzyl (2S)-1-[7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyloct-2-ynoyl]pyrrolidine-2-carboxylate
• SMILES: CC(C#CC(=O)N1CCC[C@H]1C(=O)OCc1ccccc1)CCC(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C33H55NO5Si2/c1-26(19-21-28(39-41(10,11)33(5,6)7)25-38-40(8,9)32(2,3)4)20-22-30(35)34-23-15-18-29(34)31(36)37-24-27-16-13-12-14-17-27/h12-14,16-17,26,28-29H,15,18-19,21,23-25H2,1-11H3/t26?,28?,29-/m0/s1
• InChIKey: XGBSXTWMDMAPIE-VAVIJBCFSA-N
• XLogP: 7.55
• TPSA: 65.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.98
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of benzyl (2S)-1-[7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyloct-2-ynoyl]pyrrolidine-2-carboxylate (CID 134872573) is benzyl (2S)-1-[7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyloct-2-ynoyl]pyrrolidine-2-carboxylate.

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

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

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

The InChIKey is XGBSXTWMDMAPIE-VAVIJBCFSA-N. The full InChI is InChI=1S/C33H55NO5Si2/c1-26(19-21-28(39-41(10,11)33(5,6)7)25-38-40(8,9)32(2,3)4)20-22-30(35)34-23-15-18-29(34)31(36)37-24-27-16-13-12-14-17-27/h12-14,16-17,26,28-29H,15,18-19,21,23-25H2,1-11H3/t26?,28?,29-/m0/s1.

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

benzyl (2S)-1-[7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyloct-2-ynoyl]pyrrolidine-2-carboxylate has a molecular weight of 601.98 g/mol, XLogP of 7.55, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-1-[7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyloct-2-ynoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 134872573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).