1-O-tert-butyl 2-O-methyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-(chloromethyl)prop-2-enyl]pyrrolidine-1,2-dicarboxylate

C21H38ClNO5Si — CID 171792786

About 1-O-tert-butyl 2-O-methyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-(chloromethyl)prop-2-enyl]pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-(chloromethyl)prop-2-enyl]pyrrolidine-1,2-dicarboxylate (PubChem CID 171792786) has the molecular formula C21H38ClNO5Si and a molecular weight of 448.08 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-(chloromethyl)prop-2-enyl]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-tert-butyl 2-O-methyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-(chloromethyl)prop-2-enyl]pyrrolidine-1,2-dicarboxylate
• PubChem CID: 171792786
• Molecular Formula: C21H38ClNO5Si
• Molecular Weight: 448.08 g/mol
• Exact Mass: 447.22
• IUPAC Name: 1-O-tert-butyl 2-O-methyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-(chloromethyl)prop-2-enyl]pyrrolidine-1,2-dicarboxylate
• SMILES: C=C(CCl)C[C@]1(C(=O)OC)C[C@@H](O[Si](C)(C)C(C)(C)C)CN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C21H38ClNO5Si/c1-15(13-22)11-21(17(24)26-8)12-16(28-29(9,10)20(5,6)7)14-23(21)18(25)27-19(2,3)4/h16H,1,11-14H2,2-10H3/t16-,21-/m1/s1
• InChIKey: YOQQDPBAIWJYMW-IIBYNOLFSA-N
• XLogP: 5.11
• TPSA: 65.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.08
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-(chloromethyl)prop-2-enyl]pyrrolidine-1,2-dicarboxylate?

The IUPAC name of 1-O-tert-butyl 2-O-methyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-(chloromethyl)prop-2-enyl]pyrrolidine-1,2-dicarboxylate (CID 171792786) is 1-O-tert-butyl 2-O-methyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-(chloromethyl)prop-2-enyl]pyrrolidine-1,2-dicarboxylate.

What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-(chloromethyl)prop-2-enyl]pyrrolidine-1,2-dicarboxylate?

The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-(chloromethyl)prop-2-enyl]pyrrolidine-1,2-dicarboxylate is C=C(CCl)C[C@]1(C(=O)OC)C[C@@H](O[Si](C)(C)C(C)(C)C)CN1C(=O)OC(C)(C)C.

What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-(chloromethyl)prop-2-enyl]pyrrolidine-1,2-dicarboxylate?

The InChIKey is YOQQDPBAIWJYMW-IIBYNOLFSA-N. The full InChI is InChI=1S/C21H38ClNO5Si/c1-15(13-22)11-21(17(24)26-8)12-16(28-29(9,10)20(5,6)7)14-23(21)18(25)27-19(2,3)4/h16H,1,11-14H2,2-10H3/t16-,21-/m1/s1.

What are the key properties of 1-O-tert-butyl 2-O-methyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-(chloromethyl)prop-2-enyl]pyrrolidine-1,2-dicarboxylate?

1-O-tert-butyl 2-O-methyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-(chloromethyl)prop-2-enyl]pyrrolidine-1,2-dicarboxylate has a molecular weight of 448.08 g/mol, XLogP of 5.11, 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 (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-(chloromethyl)prop-2-enyl]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 171792786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).