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

C38H57NO7Si — CID 142058970

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

ditert-butyl (2R,4S,5R)-5-[3-[tert-butyl(diphenyl)silyl]oxy-2-ethoxy-1-hydroxypropyl]-4-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate (PubChem CID 142058970) has the molecular formula C38H57NO7Si and a molecular weight of 667.96 g/mol. Its IUPAC name is ditert-butyl (2R,4S,5R)-5-[3-[tert-butyl(diphenyl)silyl]oxy-2-ethoxy-1-hydroxypropyl]-4-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

• Compound Name: ditert-butyl (2R,4S,5R)-5-[3-[tert-butyl(diphenyl)silyl]oxy-2-ethoxy-1-hydroxypropyl]-4-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate
• PubChem CID: 142058970
• Molecular Formula: C38H57NO7Si
• Molecular Weight: 667.96 g/mol
• Exact Mass: 667.39
• IUPAC Name: ditert-butyl (2R,4S,5R)-5-[3-[tert-butyl(diphenyl)silyl]oxy-2-ethoxy-1-hydroxypropyl]-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(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCC
• InChI: InChI=1S/C38H57NO7Si/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/h12,14-24,27,30-33,40H,13,25-26H2,1-11H3/b20-12-/t27-,30-,31?,32-,33?/m1/s1
• InChIKey: SPQOSGDQLDOGQJ-OGIXUITJSA-N
• XLogP: 6.24
• TPSA: 94.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.96
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
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-[3-[tert-butyl(diphenyl)silyl]oxy-2-ethoxy-1-hydroxypropyl]-4-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate?

The IUPAC name of ditert-butyl (2R,4S,5R)-5-[3-[tert-butyl(diphenyl)silyl]oxy-2-ethoxy-1-hydroxypropyl]-4-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate (CID 142058970) is ditert-butyl (2R,4S,5R)-5-[3-[tert-butyl(diphenyl)silyl]oxy-2-ethoxy-1-hydroxypropyl]-4-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate.

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

The canonical SMILES for ditert-butyl (2R,4S,5R)-5-[3-[tert-butyl(diphenyl)silyl]oxy-2-ethoxy-1-hydroxypropyl]-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(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCC.

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

The InChIKey is SPQOSGDQLDOGQJ-OGIXUITJSA-N. The full InChI is InChI=1S/C38H57NO7Si/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/h12,14-24,27,30-33,40H,13,25-26H2,1-11H3/b20-12-/t27-,30-,31?,32-,33?/m1/s1.

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

ditert-butyl (2R,4S,5R)-5-[3-[tert-butyl(diphenyl)silyl]oxy-2-ethoxy-1-hydroxypropyl]-4-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate has a molecular weight of 667.96 g/mol, XLogP of 6.24, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl (2R,4S,5R)-5-[3-[tert-butyl(diphenyl)silyl]oxy-2-ethoxy-1-hydroxypropyl]-4-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 142058970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).