ditert-butyl (2S,4S,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidine-1,2-dicarboxylate

C26H49NO7Si — CID 72736990

About ditert-butyl (2S,4S,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidine-1,2-dicarboxylate

ditert-butyl (2S,4S,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidine-1,2-dicarboxylate (PubChem CID 72736990) has the molecular formula C26H49NO7Si and a molecular weight of 515.76 g/mol. Its IUPAC name is ditert-butyl (2S,4S,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

• Compound Name: ditert-butyl (2S,4S,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidine-1,2-dicarboxylate
• PubChem CID: 72736990
• Molecular Formula: C26H49NO7Si
• Molecular Weight: 515.76 g/mol
• Exact Mass: 515.33
• IUPAC Name: ditert-butyl (2S,4S,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidine-1,2-dicarboxylate
• SMILES: CC(C)(C)OC(=O)[C@@H]1C[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]([C@H]2COC(C)(C)O2)N1C(=O)OC(C)(C)C
• InChI: InChI=1S/C26H49NO7Si/c1-23(2,3)33-21(28)18-14-17(15-31-35(12,13)25(7,8)9)20(19-16-30-26(10,11)32-19)27(18)22(29)34-24(4,5)6/h17-20H,14-16H2,1-13H3/t17-,18+,19-,20-/m1/s1
• InChIKey: QPERJSPVOKGQIE-IYWMVGAKSA-N
• XLogP: 5.50
• TPSA: 83.53 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.76
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S,4S,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidine-1,2-dicarboxylate?

The IUPAC name of ditert-butyl (2S,4S,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidine-1,2-dicarboxylate (CID 72736990) is ditert-butyl (2S,4S,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidine-1,2-dicarboxylate.

What is the SMILES notation for ditert-butyl (2S,4S,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidine-1,2-dicarboxylate?

The canonical SMILES for ditert-butyl (2S,4S,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)[C@@H]1C[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]([C@H]2COC(C)(C)O2)N1C(=O)OC(C)(C)C.

What is the InChIKey of ditert-butyl (2S,4S,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidine-1,2-dicarboxylate?

The InChIKey is QPERJSPVOKGQIE-IYWMVGAKSA-N. The full InChI is InChI=1S/C26H49NO7Si/c1-23(2,3)33-21(28)18-14-17(15-31-35(12,13)25(7,8)9)20(19-16-30-26(10,11)32-19)27(18)22(29)34-24(4,5)6/h17-20H,14-16H2,1-13H3/t17-,18+,19-,20-/m1/s1.

What are the key properties of ditert-butyl (2S,4S,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidine-1,2-dicarboxylate?

ditert-butyl (2S,4S,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidine-1,2-dicarboxylate has a molecular weight of 515.76 g/mol, XLogP of 5.50, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl (2S,4S,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 72736990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).