Tert-butyl (2S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]pyrrolidine-1-carboxylate

C₂₅H₄₉NO₇Si — CID 153439577

About Tert-butyl (2S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]pyrrolidine-1-carboxylate

Tert-butyl (2S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]pyrrolidine-1-carboxylate (PubChem CID 153439577) has the molecular formula C₂₅H₄₉NO₇Si and a molecular weight of 503.75 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: Tert-butyl (2S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]pyrrolidine-1-carboxylate
• PubChem CID: 153439577
• Molecular Formula: C₂₅H₄₉NO₇Si
• Molecular Weight: 503.75 g/mol
• Exact Mass: 503.33
• IUPAC Name: tert-butyl (2S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C[C@H](OCCOCCOC2CCCCO2)C[C@H]1CO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C25H49NO7Si/c1-24(2,3)33-23(27)26-18-21(17-20(26)19-32-34(7,8)25(4,5)6)29-15-13-28-14-16-31-22-11-9-10-12-30-22/h20-22H,9-19H2,1-8H3/t20-,21+,22?/m0/s1
• InChIKey: HNUMCLXFFFZTKI-UGGDCYSXSA-N
• XLogP: 4.96
• TPSA: 75.69 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.75
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Tert-butyl (2S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]pyrrolidine-1-carboxylate?

The IUPAC name of Tert-butyl (2S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]pyrrolidine-1-carboxylate (CID 153439577) is tert-butyl (2S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]pyrrolidine-1-carboxylate.

What is the SMILES notation for Tert-butyl (2S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]pyrrolidine-1-carboxylate?

The canonical SMILES for Tert-butyl (2S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](OCCOCCOC2CCCCO2)C[C@H]1CO[Si](C)(C)C(C)(C)C.

What is the InChIKey of Tert-butyl (2S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]pyrrolidine-1-carboxylate?

The InChIKey is HNUMCLXFFFZTKI-UGGDCYSXSA-N. The full InChI is InChI=1S/C25H49NO7Si/c1-24(2,3)33-23(27)26-18-21(17-20(26)19-32-34(7,8)25(4,5)6)29-15-13-28-14-16-31-22-11-9-10-12-30-22/h20-22H,9-19H2,1-8H3/t20-,21+,22?/m0/s1.

What are the key properties of Tert-butyl (2S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]pyrrolidine-1-carboxylate?

Tert-butyl (2S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]pyrrolidine-1-carboxylate has a molecular weight of 503.75 g/mol, XLogP of 4.96, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl (2S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 153439577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 153439577 — identifiers, structure, computed properties (public domain)

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