1-O-tert-butyl 2-O-ethyl (2R,3S,4R)-2-[(1S)-1-acetyloxy-2-methylpropyl]-4-methyl-5-oxo-3-triethylsilyloxypyrrolidine-1,2-dicarboxylate

C25H45NO8Si — CID 134939044

About 1-O-tert-butyl 2-O-ethyl (2R,3S,4R)-2-[(1S)-1-acetyloxy-2-methylpropyl]-4-methyl-5-oxo-3-triethylsilyloxypyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-ethyl (2R,3S,4R)-2-[(1S)-1-acetyloxy-2-methylpropyl]-4-methyl-5-oxo-3-triethylsilyloxypyrrolidine-1,2-dicarboxylate (PubChem CID 134939044) has the molecular formula C25H45NO8Si and a molecular weight of 515.72 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl (2R,3S,4R)-2-[(1S)-1-acetyloxy-2-methylpropyl]-4-methyl-5-oxo-3-triethylsilyloxypyrrolidine-1,2-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-tert-butyl 2-O-ethyl (2R,3S,4R)-2-[(1S)-1-acetyloxy-2-methylpropyl]-4-methyl-5-oxo-3-triethylsilyloxypyrrolidine-1,2-dicarboxylate
• PubChem CID: 134939044
• Molecular Formula: C25H45NO8Si
• Molecular Weight: 515.72 g/mol
• Exact Mass: 515.29
• IUPAC Name: 1-O-tert-butyl 2-O-ethyl (2R,3S,4R)-2-[(1S)-1-acetyloxy-2-methylpropyl]-4-methyl-5-oxo-3-triethylsilyloxypyrrolidine-1,2-dicarboxylate
• SMILES: CCOC(=O)[C@@]1([C@@H](OC(C)=O)C(C)C)[C@@H](O[Si](CC)(CC)CC)[C@@H](C)C(=O)N1C(=O)OC(C)(C)C
• InChI: InChI=1S/C25H45NO8Si/c1-12-31-22(29)25(19(16(5)6)32-18(8)27)20(34-35(13-2,14-3)15-4)17(7)21(28)26(25)23(30)33-24(9,10)11/h16-17,19-20H,12-15H2,1-11H3/t17-,19+,20+,25-/m1/s1
• InChIKey: XDHKDOWVABTDMH-OAWZGRKZSA-N
• XLogP: 4.68
• TPSA: 108.44 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.72
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-ethyl (2R,3S,4R)-2-[(1S)-1-acetyloxy-2-methylpropyl]-4-methyl-5-oxo-3-triethylsilyloxypyrrolidine-1,2-dicarboxylate?

The IUPAC name of 1-O-tert-butyl 2-O-ethyl (2R,3S,4R)-2-[(1S)-1-acetyloxy-2-methylpropyl]-4-methyl-5-oxo-3-triethylsilyloxypyrrolidine-1,2-dicarboxylate (CID 134939044) is 1-O-tert-butyl 2-O-ethyl (2R,3S,4R)-2-[(1S)-1-acetyloxy-2-methylpropyl]-4-methyl-5-oxo-3-triethylsilyloxypyrrolidine-1,2-dicarboxylate.

What is the SMILES notation for 1-O-tert-butyl 2-O-ethyl (2R,3S,4R)-2-[(1S)-1-acetyloxy-2-methylpropyl]-4-methyl-5-oxo-3-triethylsilyloxypyrrolidine-1,2-dicarboxylate?

The canonical SMILES for 1-O-tert-butyl 2-O-ethyl (2R,3S,4R)-2-[(1S)-1-acetyloxy-2-methylpropyl]-4-methyl-5-oxo-3-triethylsilyloxypyrrolidine-1,2-dicarboxylate is CCOC(=O)[C@@]1([C@@H](OC(C)=O)C(C)C)[C@@H](O[Si](CC)(CC)CC)[C@@H](C)C(=O)N1C(=O)OC(C)(C)C.

What is the InChIKey of 1-O-tert-butyl 2-O-ethyl (2R,3S,4R)-2-[(1S)-1-acetyloxy-2-methylpropyl]-4-methyl-5-oxo-3-triethylsilyloxypyrrolidine-1,2-dicarboxylate?

The InChIKey is XDHKDOWVABTDMH-OAWZGRKZSA-N. The full InChI is InChI=1S/C25H45NO8Si/c1-12-31-22(29)25(19(16(5)6)32-18(8)27)20(34-35(13-2,14-3)15-4)17(7)21(28)26(25)23(30)33-24(9,10)11/h16-17,19-20H,12-15H2,1-11H3/t17-,19+,20+,25-/m1/s1.

What are the key properties of 1-O-tert-butyl 2-O-ethyl (2R,3S,4R)-2-[(1S)-1-acetyloxy-2-methylpropyl]-4-methyl-5-oxo-3-triethylsilyloxypyrrolidine-1,2-dicarboxylate?

1-O-tert-butyl 2-O-ethyl (2R,3S,4R)-2-[(1S)-1-acetyloxy-2-methylpropyl]-4-methyl-5-oxo-3-triethylsilyloxypyrrolidine-1,2-dicarboxylate has a molecular weight of 515.72 g/mol, XLogP of 4.68, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-tert-butyl 2-O-ethyl (2R,3S,4R)-2-[(1S)-1-acetyloxy-2-methylpropyl]-4-methyl-5-oxo-3-triethylsilyloxypyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 134939044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).