benzyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[5-[(2-methylpropan-2-yl)oxy]-5-oxopent-1-en-2-yl]pyrrolidine-1-carboxylate

C27H43NO5Si — CID 70457435

About benzyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[5-[(2-methylpropan-2-yl)oxy]-5-oxopent-1-en-2-yl]pyrrolidine-1-carboxylate

benzyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[5-[(2-methylpropan-2-yl)oxy]-5-oxopent-1-en-2-yl]pyrrolidine-1-carboxylate (PubChem CID 70457435) has the molecular formula C27H43NO5Si and a molecular weight of 489.73 g/mol. Its IUPAC name is benzyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[5-[(2-methylpropan-2-yl)oxy]-5-oxopent-1-en-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[5-[(2-methylpropan-2-yl)oxy]-5-oxopent-1-en-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 70457435
• Molecular Formula: C27H43NO5Si
• Molecular Weight: 489.73 g/mol
• Exact Mass: 489.29
• IUPAC Name: benzyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[5-[(2-methylpropan-2-yl)oxy]-5-oxopent-1-en-2-yl]pyrrolidine-1-carboxylate
• SMILES: C=C(CCC(=O)OC(C)(C)C)[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN1C(=O)OCc1ccccc1
• InChI: InChI=1S/C27H43NO5Si/c1-20(15-16-24(29)32-26(2,3)4)23-17-22(33-34(8,9)27(5,6)7)18-28(23)25(30)31-19-21-13-11-10-12-14-21/h10-14,22-23H,1,15-19H2,2-9H3/t22-,23-/m1/s1
• InChIKey: CNPQQPQKXMSNDP-DHIUTWEWSA-N
• XLogP: 6.47
• TPSA: 65.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.73
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 benzyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[5-[(2-methylpropan-2-yl)oxy]-5-oxopent-1-en-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of benzyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[5-[(2-methylpropan-2-yl)oxy]-5-oxopent-1-en-2-yl]pyrrolidine-1-carboxylate (CID 70457435) is benzyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[5-[(2-methylpropan-2-yl)oxy]-5-oxopent-1-en-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for benzyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[5-[(2-methylpropan-2-yl)oxy]-5-oxopent-1-en-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for benzyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[5-[(2-methylpropan-2-yl)oxy]-5-oxopent-1-en-2-yl]pyrrolidine-1-carboxylate is C=C(CCC(=O)OC(C)(C)C)[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN1C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[5-[(2-methylpropan-2-yl)oxy]-5-oxopent-1-en-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is CNPQQPQKXMSNDP-DHIUTWEWSA-N. The full InChI is InChI=1S/C27H43NO5Si/c1-20(15-16-24(29)32-26(2,3)4)23-17-22(33-34(8,9)27(5,6)7)18-28(23)25(30)31-19-21-13-11-10-12-14-21/h10-14,22-23H,1,15-19H2,2-9H3/t22-,23-/m1/s1.

What are the key properties of benzyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[5-[(2-methylpropan-2-yl)oxy]-5-oxopent-1-en-2-yl]pyrrolidine-1-carboxylate?

benzyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[5-[(2-methylpropan-2-yl)oxy]-5-oxopent-1-en-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 489.73 g/mol, XLogP of 6.47, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[5-[(2-methylpropan-2-yl)oxy]-5-oxopent-1-en-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 70457435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).