tert-butyl 2-[(6S)-6-[tert-butyl(diphenyl)silyl]oxy-2-oxo-6,7-dihydro-1-benzofuran-7a-yl]pyrrolidine-1-carboxylate

C33H41NO5Si — CID 102200118

About tert-butyl 2-[(6S)-6-[tert-butyl(diphenyl)silyl]oxy-2-oxo-6,7-dihydro-1-benzofuran-7a-yl]pyrrolidine-1-carboxylate

tert-butyl 2-[(6S)-6-[tert-butyl(diphenyl)silyl]oxy-2-oxo-6,7-dihydro-1-benzofuran-7a-yl]pyrrolidine-1-carboxylate (PubChem CID 102200118) has the molecular formula C33H41NO5Si and a molecular weight of 559.78 g/mol. Its IUPAC name is tert-butyl 2-[(6S)-6-[tert-butyl(diphenyl)silyl]oxy-2-oxo-6,7-dihydro-1-benzofuran-7a-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[(6S)-6-[tert-butyl(diphenyl)silyl]oxy-2-oxo-6,7-dihydro-1-benzofuran-7a-yl]pyrrolidine-1-carboxylate
• PubChem CID: 102200118
• Molecular Formula: C33H41NO5Si
• Molecular Weight: 559.78 g/mol
• Exact Mass: 559.28
• IUPAC Name: tert-butyl 2-[(6S)-6-[tert-butyl(diphenyl)silyl]oxy-2-oxo-6,7-dihydro-1-benzofuran-7a-yl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCC1C12C[C@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C=CC1=CC(=O)O2
• InChI: InChI=1S/C33H41NO5Si/c1-31(2,3)38-30(36)34-21-13-18-28(34)33-23-25(20-19-24(33)22-29(35)37-33)39-40(32(4,5)6,26-14-9-7-10-15-26)27-16-11-8-12-17-27/h7-12,14-17,19-20,22,25,28H,13,18,21,23H2,1-6H3/t25-,28?,33?/m1/s1
• InChIKey: NAUJSXBDMYMCHJ-RPGATNAUSA-N
• XLogP: 5.51
• TPSA: 65.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.78
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(6S)-6-[tert-butyl(diphenyl)silyl]oxy-2-oxo-6,7-dihydro-1-benzofuran-7a-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 2-[(6S)-6-[tert-butyl(diphenyl)silyl]oxy-2-oxo-6,7-dihydro-1-benzofuran-7a-yl]pyrrolidine-1-carboxylate (CID 102200118) is tert-butyl 2-[(6S)-6-[tert-butyl(diphenyl)silyl]oxy-2-oxo-6,7-dihydro-1-benzofuran-7a-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[(6S)-6-[tert-butyl(diphenyl)silyl]oxy-2-oxo-6,7-dihydro-1-benzofuran-7a-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-[(6S)-6-[tert-butyl(diphenyl)silyl]oxy-2-oxo-6,7-dihydro-1-benzofuran-7a-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1C12C[C@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C=CC1=CC(=O)O2.

What is the InChIKey of tert-butyl 2-[(6S)-6-[tert-butyl(diphenyl)silyl]oxy-2-oxo-6,7-dihydro-1-benzofuran-7a-yl]pyrrolidine-1-carboxylate?

The InChIKey is NAUJSXBDMYMCHJ-RPGATNAUSA-N. The full InChI is InChI=1S/C33H41NO5Si/c1-31(2,3)38-30(36)34-21-13-18-28(34)33-23-25(20-19-24(33)22-29(35)37-33)39-40(32(4,5)6,26-14-9-7-10-15-26)27-16-11-8-12-17-27/h7-12,14-17,19-20,22,25,28H,13,18,21,23H2,1-6H3/t25-,28?,33?/m1/s1.

What are the key properties of tert-butyl 2-[(6S)-6-[tert-butyl(diphenyl)silyl]oxy-2-oxo-6,7-dihydro-1-benzofuran-7a-yl]pyrrolidine-1-carboxylate?

tert-butyl 2-[(6S)-6-[tert-butyl(diphenyl)silyl]oxy-2-oxo-6,7-dihydro-1-benzofuran-7a-yl]pyrrolidine-1-carboxylate has a molecular weight of 559.78 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(6S)-6-[tert-butyl(diphenyl)silyl]oxy-2-oxo-6,7-dihydro-1-benzofuran-7a-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 102200118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).