1-O-tert-butyl 2-O-methyl (2S,4S)-5-methylidene-4-tri(propan-2-yl)silyloxypyrrolidine-1,2-dicarboxylate

C21H39NO5Si — CID 177365320

About 1-O-tert-butyl 2-O-methyl (2S,4S)-5-methylidene-4-tri(propan-2-yl)silyloxypyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,4S)-5-methylidene-4-tri(propan-2-yl)silyloxypyrrolidine-1,2-dicarboxylate (PubChem CID 177365320) has the molecular formula C21H39NO5Si and a molecular weight of 413.63 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4S)-5-methylidene-4-tri(propan-2-yl)silyloxypyrrolidine-1,2-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-tert-butyl 2-O-methyl (2S,4S)-5-methylidene-4-tri(propan-2-yl)silyloxypyrrolidine-1,2-dicarboxylate
• PubChem CID: 177365320
• Molecular Formula: C21H39NO5Si
• Molecular Weight: 413.63 g/mol
• Exact Mass: 413.26
• IUPAC Name: 1-O-tert-butyl 2-O-methyl (2S,4S)-5-methylidene-4-tri(propan-2-yl)silyloxypyrrolidine-1,2-dicarboxylate
• SMILES: C=C1[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)C[C@@H](C(=O)OC)N1C(=O)OC(C)(C)C
• InChI: InChI=1S/C21H39NO5Si/c1-13(2)28(14(3)4,15(5)6)27-18-12-17(19(23)25-11)22(16(18)7)20(24)26-21(8,9)10/h13-15,17-18H,7,12H2,1-6,8-11H3/t17-,18-/m0/s1
• InChIKey: KWRYNZYYHNODOJ-ROUUACIJSA-N
• XLogP: 5.24
• TPSA: 65.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.63
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4S)-5-methylidene-4-tri(propan-2-yl)silyloxypyrrolidine-1,2-dicarboxylate?

The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4S)-5-methylidene-4-tri(propan-2-yl)silyloxypyrrolidine-1,2-dicarboxylate (CID 177365320) is 1-O-tert-butyl 2-O-methyl (2S,4S)-5-methylidene-4-tri(propan-2-yl)silyloxypyrrolidine-1,2-dicarboxylate.

What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4S)-5-methylidene-4-tri(propan-2-yl)silyloxypyrrolidine-1,2-dicarboxylate?

The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4S)-5-methylidene-4-tri(propan-2-yl)silyloxypyrrolidine-1,2-dicarboxylate is C=C1[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)C[C@@H](C(=O)OC)N1C(=O)OC(C)(C)C.

What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4S)-5-methylidene-4-tri(propan-2-yl)silyloxypyrrolidine-1,2-dicarboxylate?

The InChIKey is KWRYNZYYHNODOJ-ROUUACIJSA-N. The full InChI is InChI=1S/C21H39NO5Si/c1-13(2)28(14(3)4,15(5)6)27-18-12-17(19(23)25-11)22(16(18)7)20(24)26-21(8,9)10/h13-15,17-18H,7,12H2,1-6,8-11H3/t17-,18-/m0/s1.

What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4S)-5-methylidene-4-tri(propan-2-yl)silyloxypyrrolidine-1,2-dicarboxylate?

1-O-tert-butyl 2-O-methyl (2S,4S)-5-methylidene-4-tri(propan-2-yl)silyloxypyrrolidine-1,2-dicarboxylate has a molecular weight of 413.63 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-tert-butyl 2-O-methyl (2S,4S)-5-methylidene-4-tri(propan-2-yl)silyloxypyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 177365320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).