2-[4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propane-1,1,3-tricarboxylic acid

C21H37NO9Si — CID 57059366

About 2-[4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propane-1,1,3-tricarboxylic acid

2-[4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propane-1,1,3-tricarboxylic acid (PubChem CID 57059366) has the molecular formula C21H37NO9Si and a molecular weight of 475.61 g/mol. Its IUPAC name is 2-[4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propane-1,1,3-tricarboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propane-1,1,3-tricarboxylic acid
• PubChem CID: 57059366
• Molecular Formula: C21H37NO9Si
• Molecular Weight: 475.61 g/mol
• Exact Mass: 475.22
• IUPAC Name: 2-[4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propane-1,1,3-tricarboxylic acid
• SMILES: CC(C)(C)OC(=O)N1CC(O[Si](C)(C)C(C)(C)C)CC1C(CC(=O)O)C(C(=O)O)C(=O)O
• InChI: InChI=1S/C21H37NO9Si/c1-20(2,3)30-19(29)22-11-12(31-32(7,8)21(4,5)6)9-14(22)13(10-15(23)24)16(17(25)26)18(27)28/h12-14,16H,9-11H2,1-8H3,(H,23,24)(H,25,26)(H,27,28)
• InChIKey: NIIBPWOMWUGRHP-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 150.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.61
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propane-1,1,3-tricarboxylic acid (CID 57059366) is 2-[4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propane-1,1,3-tricarboxylic acid.

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

The canonical SMILES for 2-[4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propane-1,1,3-tricarboxylic acid is CC(C)(C)OC(=O)N1CC(O[Si](C)(C)C(C)(C)C)CC1C(CC(=O)O)C(C(=O)O)C(=O)O.

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

The InChIKey is NIIBPWOMWUGRHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37NO9Si/c1-20(2,3)30-19(29)22-11-12(31-32(7,8)21(4,5)6)9-14(22)13(10-15(23)24)16(17(25)26)18(27)28/h12-14,16H,9-11H2,1-8H3,(H,23,24)(H,25,26)(H,27,28).

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

2-[4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propane-1,1,3-tricarboxylic acid has a molecular weight of 475.61 g/mol, XLogP of 3.26, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propane-1,1,3-tricarboxylic acid is sourced from PubChem (CID 57059366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).