tert-butyl (3R)-3-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-imidazol-2-yl]morpholine-4-carboxylate

C28H36BN3O5 — CID 58316134

About tert-butyl (3R)-3-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-imidazol-2-yl]morpholine-4-carboxylate

tert-butyl (3R)-3-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-imidazol-2-yl]morpholine-4-carboxylate (PubChem CID 58316134) has the molecular formula C28H36BN3O5 and a molecular weight of 505.42 g/mol. Its IUPAC name is tert-butyl (3R)-3-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-imidazol-2-yl]morpholine-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-imidazol-2-yl]morpholine-4-carboxylate
• PubChem CID: 58316134
• Molecular Formula: C28H36BN3O5
• Molecular Weight: 505.42 g/mol
• Exact Mass: 505.27
• IUPAC Name: tert-butyl (3R)-3-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-imidazol-2-yl]morpholine-4-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCOC[C@H]1c1ncc(-c2ccc3cc(B4OC(C)(C)C(C)(C)O4)ccc3c2)[nH]1
• InChI: InChI=1S/C28H36BN3O5/c1-26(2,3)35-25(33)32-12-13-34-17-23(32)24-30-16-22(31-24)20-9-8-19-15-21(11-10-18(19)14-20)29-36-27(4,5)28(6,7)37-29/h8-11,14-16,23H,12-13,17H2,1-7H3,(H,30,31)/t23-/m0/s1
• InChIKey: HAQNIIQHCLIMLZ-QHCPKHFHSA-N
• XLogP: 4.84
• TPSA: 85.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.42
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-imidazol-2-yl]morpholine-4-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-imidazol-2-yl]morpholine-4-carboxylate (CID 58316134) is tert-butyl (3R)-3-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-imidazol-2-yl]morpholine-4-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-imidazol-2-yl]morpholine-4-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-imidazol-2-yl]morpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCOC[C@H]1c1ncc(-c2ccc3cc(B4OC(C)(C)C(C)(C)O4)ccc3c2)[nH]1.

What is the InChIKey of tert-butyl (3R)-3-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-imidazol-2-yl]morpholine-4-carboxylate?

The InChIKey is HAQNIIQHCLIMLZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H36BN3O5/c1-26(2,3)35-25(33)32-12-13-34-17-23(32)24-30-16-22(31-24)20-9-8-19-15-21(11-10-18(19)14-20)29-36-27(4,5)28(6,7)37-29/h8-11,14-16,23H,12-13,17H2,1-7H3,(H,30,31)/t23-/m0/s1.

What are the key properties of tert-butyl (3R)-3-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-imidazol-2-yl]morpholine-4-carboxylate?

tert-butyl (3R)-3-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-imidazol-2-yl]morpholine-4-carboxylate has a molecular weight of 505.42 g/mol, XLogP of 4.84, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-imidazol-2-yl]morpholine-4-carboxylate is sourced from PubChem (CID 58316134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).