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

C27H41BN2O6 — CID 174053364

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

(2S)-2-[2-(2-methoxyacetyl)-6-[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid (PubChem CID 174053364) has the molecular formula C27H41BN2O6 and a molecular weight of 500.45 g/mol. Its IUPAC name is (2S)-2-[2-(2-methoxyacetyl)-6-[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-2-[2-(2-methoxyacetyl)-6-[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid
• PubChem CID: 174053364
• Molecular Formula: C27H41BN2O6
• Molecular Weight: 500.45 g/mol
• Exact Mass: 500.31
• IUPAC Name: (2S)-2-[2-(2-methoxyacetyl)-6-[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid
• SMILES: COCC(=O)N1CCc2cc(C(C)(C)CB3OC(C)(C)C(C)(C)O3)cc([C@@H]3CCCN3C(=O)O)c2C1
• InChI: InChI=1S/C27H41BN2O6/c1-25(2,17-28-35-26(3,4)27(5,6)36-28)19-13-18-10-12-29(23(31)16-34-7)15-21(18)20(14-19)22-9-8-11-30(22)24(32)33/h13-14,22H,8-12,15-17H2,1-7H3,(H,32,33)/t22-/m0/s1
• InChIKey: JGPDHEMADYEULS-QFIPXVFZSA-N
• XLogP: 4.40
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.45
LogP ≤ 5	4.40
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 (2S)-2-[2-(2-methoxyacetyl)-6-[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid?

The IUPAC name of (2S)-2-[2-(2-methoxyacetyl)-6-[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid (CID 174053364) is (2S)-2-[2-(2-methoxyacetyl)-6-[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid.

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

The canonical SMILES for (2S)-2-[2-(2-methoxyacetyl)-6-[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid is COCC(=O)N1CCc2cc(C(C)(C)CB3OC(C)(C)C(C)(C)O3)cc([C@@H]3CCCN3C(=O)O)c2C1.

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

The InChIKey is JGPDHEMADYEULS-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H41BN2O6/c1-25(2,17-28-35-26(3,4)27(5,6)36-28)19-13-18-10-12-29(23(31)16-34-7)15-21(18)20(14-19)22-9-8-11-30(22)24(32)33/h13-14,22H,8-12,15-17H2,1-7H3,(H,32,33)/t22-/m0/s1.

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

(2S)-2-[2-(2-methoxyacetyl)-6-[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid has a molecular weight of 500.45 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-(2-methoxyacetyl)-6-[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 174053364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).