triethyl 2-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propane-1,1,3-tricarboxylate

C27H49NO9Si — CID 67842363

About triethyl 2-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propane-1,1,3-tricarboxylate

triethyl 2-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propane-1,1,3-tricarboxylate (PubChem CID 67842363) has the molecular formula C27H49NO9Si and a molecular weight of 559.77 g/mol. Its IUPAC name is triethyl 2-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propane-1,1,3-tricarboxylate.

Molecular Properties

• Compound Name: triethyl 2-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propane-1,1,3-tricarboxylate
• PubChem CID: 67842363
• Molecular Formula: C27H49NO9Si
• Molecular Weight: 559.77 g/mol
• Exact Mass: 559.32
• IUPAC Name: triethyl 2-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propane-1,1,3-tricarboxylate
• SMILES: CCOC(=O)CC(C(C(=O)OCC)C(=O)OCC)[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C27H49NO9Si/c1-12-33-21(29)16-19(22(23(30)34-13-2)24(31)35-14-3)20-15-18(37-38(10,11)27(7,8)9)17-28(20)25(32)36-26(4,5)6/h18-20,22H,12-17H2,1-11H3/t18-,19?,20+/m1/s1
• InChIKey: CDKLFEYEPKFNIR-ITIDOPETSA-N
• XLogP: 4.70
• TPSA: 117.67 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.77
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of triethyl 2-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propane-1,1,3-tricarboxylate?

The IUPAC name of triethyl 2-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propane-1,1,3-tricarboxylate (CID 67842363) is triethyl 2-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propane-1,1,3-tricarboxylate.

What is the SMILES notation for triethyl 2-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propane-1,1,3-tricarboxylate?

The canonical SMILES for triethyl 2-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propane-1,1,3-tricarboxylate is CCOC(=O)CC(C(C(=O)OCC)C(=O)OCC)[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN1C(=O)OC(C)(C)C.

What is the InChIKey of triethyl 2-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propane-1,1,3-tricarboxylate?

The InChIKey is CDKLFEYEPKFNIR-ITIDOPETSA-N. The full InChI is InChI=1S/C27H49NO9Si/c1-12-33-21(29)16-19(22(23(30)34-13-2)24(31)35-14-3)20-15-18(37-38(10,11)27(7,8)9)17-28(20)25(32)36-26(4,5)6/h18-20,22H,12-17H2,1-11H3/t18-,19?,20+/m1/s1.

What are the key properties of triethyl 2-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propane-1,1,3-tricarboxylate?

triethyl 2-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propane-1,1,3-tricarboxylate has a molecular weight of 559.77 g/mol, XLogP of 4.70, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for triethyl 2-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propane-1,1,3-tricarboxylate is sourced from PubChem (CID 67842363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).