tert-butyl 3-[2-(2-hydroxy-2-methylpropanoyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate

C28H43BN2O7 — CID 174053574

About tert-butyl 3-[2-(2-hydroxy-2-methylpropanoyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate

tert-butyl 3-[2-(2-hydroxy-2-methylpropanoyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate (PubChem CID 174053574) has the molecular formula C28H43BN2O7 and a molecular weight of 530.47 g/mol. Its IUPAC name is tert-butyl 3-[2-(2-hydroxy-2-methylpropanoyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-(2-hydroxy-2-methylpropanoyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate
• PubChem CID: 174053574
• Molecular Formula: C28H43BN2O7
• Molecular Weight: 530.47 g/mol
• Exact Mass: 530.32
• IUPAC Name: tert-butyl 3-[2-(2-hydroxy-2-methylpropanoyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCOCC1c1cc(B2OC(C)(C)C(C)(C)O2)cc2c1CN(C(=O)C(C)(C)O)CC2
• InChI: InChI=1S/C28H43BN2O7/c1-25(2,3)36-24(33)31-12-13-35-17-22(31)20-15-19(29-37-27(6,7)28(8,9)38-29)14-18-10-11-30(16-21(18)20)23(32)26(4,5)34/h14-15,22,34H,10-13,16-17H2,1-9H3
• InChIKey: RDLUTKRRLJFFKY-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 97.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.47
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(2-hydroxy-2-methylpropanoyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate?

The IUPAC name of tert-butyl 3-[2-(2-hydroxy-2-methylpropanoyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate (CID 174053574) is tert-butyl 3-[2-(2-hydroxy-2-methylpropanoyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate.

What is the SMILES notation for tert-butyl 3-[2-(2-hydroxy-2-methylpropanoyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate?

The canonical SMILES for tert-butyl 3-[2-(2-hydroxy-2-methylpropanoyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCOCC1c1cc(B2OC(C)(C)C(C)(C)O2)cc2c1CN(C(=O)C(C)(C)O)CC2.

What is the InChIKey of tert-butyl 3-[2-(2-hydroxy-2-methylpropanoyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate?

The InChIKey is RDLUTKRRLJFFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43BN2O7/c1-25(2,3)36-24(33)31-12-13-35-17-22(31)20-15-19(29-37-27(6,7)28(8,9)38-29)14-18-10-11-30(16-21(18)20)23(32)26(4,5)34/h14-15,22,34H,10-13,16-17H2,1-9H3.

What are the key properties of tert-butyl 3-[2-(2-hydroxy-2-methylpropanoyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate?

tert-butyl 3-[2-(2-hydroxy-2-methylpropanoyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate has a molecular weight of 530.47 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-(2-hydroxy-2-methylpropanoyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate is sourced from PubChem (CID 174053574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).