1-O-benzyl 3-O-ethyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxopiperidine-1,3-dicarboxylate

C₂₃H₃₅NO₆Si — CID 66593627

About 1-O-benzyl 3-O-ethyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxopiperidine-1,3-dicarboxylate

1-O-benzyl 3-O-ethyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxopiperidine-1,3-dicarboxylate (PubChem CID 66593627) has the molecular formula C₂₃H₃₅NO₆Si and a molecular weight of 449.62 g/mol. Its IUPAC name is 1-O-benzyl 3-O-ethyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxopiperidine-1,3-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-benzyl 3-O-ethyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxopiperidine-1,3-dicarboxylate
• PubChem CID: 66593627
• Molecular Formula: C₂₃H₃₅NO₆Si
• Molecular Weight: 449.62 g/mol
• Exact Mass: 449.22
• IUPAC Name: 1-O-benzyl 3-O-ethyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxopiperidine-1,3-dicarboxylate
• SMILES: CCOC(=O)C1C(=O)CCN(C(=O)OCc2ccccc2)C1CO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C23H35NO6Si/c1-7-28-21(26)20-18(16-30-31(5,6)23(2,3)4)24(14-13-19(20)25)22(27)29-15-17-11-9-8-10-12-17/h8-12,18,20H,7,13-16H2,1-6H3
• InChIKey: ZTCZGEVVJUIIEM-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 82.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.62
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 3-O-ethyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxopiperidine-1,3-dicarboxylate?

The IUPAC name of 1-O-benzyl 3-O-ethyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxopiperidine-1,3-dicarboxylate (CID 66593627) is 1-O-benzyl 3-O-ethyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxopiperidine-1,3-dicarboxylate.

What is the SMILES notation for 1-O-benzyl 3-O-ethyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxopiperidine-1,3-dicarboxylate?

The canonical SMILES for 1-O-benzyl 3-O-ethyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxopiperidine-1,3-dicarboxylate is CCOC(=O)C1C(=O)CCN(C(=O)OCc2ccccc2)C1CO[Si](C)(C)C(C)(C)C.

What is the InChIKey of 1-O-benzyl 3-O-ethyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxopiperidine-1,3-dicarboxylate?

The InChIKey is ZTCZGEVVJUIIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35NO6Si/c1-7-28-21(26)20-18(16-30-31(5,6)23(2,3)4)24(14-13-19(20)25)22(27)29-15-17-11-9-8-10-12-17/h8-12,18,20H,7,13-16H2,1-6H3.

What are the key properties of 1-O-benzyl 3-O-ethyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxopiperidine-1,3-dicarboxylate?

1-O-benzyl 3-O-ethyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxopiperidine-1,3-dicarboxylate has a molecular weight of 449.62 g/mol, XLogP of 4.17, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-benzyl 3-O-ethyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxopiperidine-1,3-dicarboxylate is sourced from PubChem (CID 66593627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 66593627 — identifiers, structure, computed properties (public domain)

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