Ditert-butyl (2R,4S,5R)-5-[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-ethoxypropanoyl]-4-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate

C₃₈H₅₅NO₇Si — CID 142059091

About Ditert-butyl (2R,4S,5R)-5-[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-ethoxypropanoyl]-4-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate

Ditert-butyl (2R,4S,5R)-5-[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-ethoxypropanoyl]-4-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate (PubChem CID 142059091) has the molecular formula C₃₈H₅₅NO₇Si and a molecular weight of 665.94 g/mol. Its IUPAC name is ditert-butyl (2R,4S,5R)-5-[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-ethoxypropanoyl]-4-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

• Compound Name: Ditert-butyl (2R,4S,5R)-5-[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-ethoxypropanoyl]-4-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate
• PubChem CID: 142059091
• Molecular Formula: C₃₈H₅₅NO₇Si
• Molecular Weight: 665.94 g/mol
• Exact Mass: 665.37
• IUPAC Name: ditert-butyl (2R,4S,5R)-5-[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-ethoxypropanoyl]-4-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate
• SMILES: C/C=C\[C@@H]1C[C@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)[C@H]1C(=O)[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCC
• InChI: InChI=1S/C38H55NO7Si/c1-12-20-27-25-30(34(41)45-36(3,4)5)39(35(42)46-37(6,7)8)32(27)33(40)31(43-13-2)26-44-47(38(9,10)11,28-21-16-14-17-22-28)29-23-18-15-19-24-29/h12,14-24,27,30-32H,13,25-26H2,1-11H3/b20-12-/t27-,30-,31-,32-/m1/s1
• InChIKey: XHHCAEROODVWJU-DSGWKFBFSA-N
• XLogP: 6.45
• TPSA: 91.37 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.94
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Ditert-butyl (2R,4S,5R)-5-[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-ethoxypropanoyl]-4-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate?

The IUPAC name of Ditert-butyl (2R,4S,5R)-5-[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-ethoxypropanoyl]-4-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate (CID 142059091) is ditert-butyl (2R,4S,5R)-5-[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-ethoxypropanoyl]-4-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate.

What is the SMILES notation for Ditert-butyl (2R,4S,5R)-5-[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-ethoxypropanoyl]-4-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate?

The canonical SMILES for Ditert-butyl (2R,4S,5R)-5-[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-ethoxypropanoyl]-4-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate is C/C=C\[C@@H]1C[C@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)[C@H]1C(=O)[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCC.

What is the InChIKey of Ditert-butyl (2R,4S,5R)-5-[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-ethoxypropanoyl]-4-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate?

The InChIKey is XHHCAEROODVWJU-DSGWKFBFSA-N. The full InChI is InChI=1S/C38H55NO7Si/c1-12-20-27-25-30(34(41)45-36(3,4)5)39(35(42)46-37(6,7)8)32(27)33(40)31(43-13-2)26-44-47(38(9,10)11,28-21-16-14-17-22-28)29-23-18-15-19-24-29/h12,14-24,27,30-32H,13,25-26H2,1-11H3/b20-12-/t27-,30-,31-,32-/m1/s1.

What are the key properties of Ditert-butyl (2R,4S,5R)-5-[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-ethoxypropanoyl]-4-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate?

Ditert-butyl (2R,4S,5R)-5-[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-ethoxypropanoyl]-4-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate has a molecular weight of 665.94 g/mol, XLogP of 6.45, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Ditert-butyl (2R,4S,5R)-5-[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-ethoxypropanoyl]-4-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 142059091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 142059091 — identifiers, structure, computed properties (public domain)

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