2-[1-tert-butyl-2-(2-methoxyacetyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid

C27H41BN2O6 — CID 174053366

About 2-[1-tert-butyl-2-(2-methoxyacetyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid

2-[1-tert-butyl-2-(2-methoxyacetyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid (PubChem CID 174053366) has the molecular formula C27H41BN2O6 and a molecular weight of 500.45 g/mol. Its IUPAC name is 2-[1-tert-butyl-2-(2-methoxyacetyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[1-tert-butyl-2-(2-methoxyacetyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid
• PubChem CID: 174053366
• Molecular Formula: C27H41BN2O6
• Molecular Weight: 500.45 g/mol
• Exact Mass: 500.31
• IUPAC Name: 2-[1-tert-butyl-2-(2-methoxyacetyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid
• SMILES: COCC(=O)N1CCc2cc(B3OC(C)(C)C(C)(C)O3)cc(C3CCCN3C(=O)O)c2C1C(C)(C)C
• InChI: InChI=1S/C27H41BN2O6/c1-25(2,3)23-22-17(11-13-30(23)21(31)16-34-8)14-18(28-35-26(4,5)27(6,7)36-28)15-19(22)20-10-9-12-29(20)24(32)33/h14-15,20,23H,9-13,16H2,1-8H3,(H,32,33)
• InChIKey: CPTBQLDWLIQNBS-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.45
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-tert-butyl-2-(2-methoxyacetyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid?

The IUPAC name of 2-[1-tert-butyl-2-(2-methoxyacetyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid (CID 174053366) is 2-[1-tert-butyl-2-(2-methoxyacetyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid.

What is the SMILES notation for 2-[1-tert-butyl-2-(2-methoxyacetyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid?

The canonical SMILES for 2-[1-tert-butyl-2-(2-methoxyacetyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid is COCC(=O)N1CCc2cc(B3OC(C)(C)C(C)(C)O3)cc(C3CCCN3C(=O)O)c2C1C(C)(C)C.

What is the InChIKey of 2-[1-tert-butyl-2-(2-methoxyacetyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid?

The InChIKey is CPTBQLDWLIQNBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41BN2O6/c1-25(2,3)23-22-17(11-13-30(23)21(31)16-34-8)14-18(28-35-26(4,5)27(6,7)36-28)15-19(22)20-10-9-12-29(20)24(32)33/h14-15,20,23H,9-13,16H2,1-8H3,(H,32,33).

What are the key properties of 2-[1-tert-butyl-2-(2-methoxyacetyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid?

2-[1-tert-butyl-2-(2-methoxyacetyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid has a molecular weight of 500.45 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-tert-butyl-2-(2-methoxyacetyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 174053366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).