tert-butyl (2S)-2-[(6S,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-2-oxo-4,5,6,7-tetrahydro-1-benzofuran-7a-yl]piperidine-1-carboxylate

C34H45NO5Si — CID 134848155

About tert-butyl (2S)-2-[(6S,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-2-oxo-4,5,6,7-tetrahydro-1-benzofuran-7a-yl]piperidine-1-carboxylate

tert-butyl (2S)-2-[(6S,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-2-oxo-4,5,6,7-tetrahydro-1-benzofuran-7a-yl]piperidine-1-carboxylate (PubChem CID 134848155) has the molecular formula C34H45NO5Si and a molecular weight of 575.82 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(6S,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-2-oxo-4,5,6,7-tetrahydro-1-benzofuran-7a-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[(6S,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-2-oxo-4,5,6,7-tetrahydro-1-benzofuran-7a-yl]piperidine-1-carboxylate
• PubChem CID: 134848155
• Molecular Formula: C34H45NO5Si
• Molecular Weight: 575.82 g/mol
• Exact Mass: 575.31
• IUPAC Name: tert-butyl (2S)-2-[(6S,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-2-oxo-4,5,6,7-tetrahydro-1-benzofuran-7a-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCC[C@H]1[C@]12C[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CCC1=CC(=O)O2
• InChI: InChI=1S/C34H45NO5Si/c1-32(2,3)39-31(37)35-22-14-13-19-29(35)34-24-26(21-20-25(34)23-30(36)38-34)40-41(33(4,5)6,27-15-9-7-10-16-27)28-17-11-8-12-18-28/h7-12,15-18,23,26,29H,13-14,19-22,24H2,1-6H3/t26-,29-,34-/m0/s1
• InChIKey: LNBCNCYLDYLIKB-ASPXVNRKSA-N
• XLogP: 6.13
• TPSA: 65.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.82
LogP ≤ 5	6.13
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 (2S)-2-[(6S,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-2-oxo-4,5,6,7-tetrahydro-1-benzofuran-7a-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[(6S,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-2-oxo-4,5,6,7-tetrahydro-1-benzofuran-7a-yl]piperidine-1-carboxylate (CID 134848155) is tert-butyl (2S)-2-[(6S,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-2-oxo-4,5,6,7-tetrahydro-1-benzofuran-7a-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[(6S,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-2-oxo-4,5,6,7-tetrahydro-1-benzofuran-7a-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[(6S,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-2-oxo-4,5,6,7-tetrahydro-1-benzofuran-7a-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC[C@H]1[C@]12C[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CCC1=CC(=O)O2.

What is the InChIKey of tert-butyl (2S)-2-[(6S,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-2-oxo-4,5,6,7-tetrahydro-1-benzofuran-7a-yl]piperidine-1-carboxylate?

The InChIKey is LNBCNCYLDYLIKB-ASPXVNRKSA-N. The full InChI is InChI=1S/C34H45NO5Si/c1-32(2,3)39-31(37)35-22-14-13-19-29(35)34-24-26(21-20-25(34)23-30(36)38-34)40-41(33(4,5)6,27-15-9-7-10-16-27)28-17-11-8-12-18-28/h7-12,15-18,23,26,29H,13-14,19-22,24H2,1-6H3/t26-,29-,34-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[(6S,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-2-oxo-4,5,6,7-tetrahydro-1-benzofuran-7a-yl]piperidine-1-carboxylate?

tert-butyl (2S)-2-[(6S,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-2-oxo-4,5,6,7-tetrahydro-1-benzofuran-7a-yl]piperidine-1-carboxylate has a molecular weight of 575.82 g/mol, XLogP of 6.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[(6S,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-2-oxo-4,5,6,7-tetrahydro-1-benzofuran-7a-yl]piperidine-1-carboxylate is sourced from PubChem (CID 134848155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).