tert-butyl 9-[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-methoxy-10-oxo-3-azaspiro[5.5]undec-8-ene-3-carboxylate;tert-butyl 9-[4-(5-fluoropyrimidin-2-yl)-2,6-dimethylphenyl]-8-methoxy-10-oxo-3-azaspiro[5.5]undec-8-ene-3-carboxylate

C58H78BFN4O10 — CID 161235575

About tert-butyl 9-[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-methoxy-10-oxo-3-azaspiro[5.5]undec-8-ene-3-carboxylate;tert-butyl 9-[4-(5-fluoropyrimidin-2-yl)-2,6-dimethylphenyl]-8-methoxy-10-oxo-3-azaspiro[5.5]undec-8-ene-3-carboxylate

tert-butyl 9-[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-methoxy-10-oxo-3-azaspiro[5.5]undec-8-ene-3-carboxylate;tert-butyl 9-[4-(5-fluoropyrimidin-2-yl)-2,6-dimethylphenyl]-8-methoxy-10-oxo-3-azaspiro[5.5]undec-8-ene-3-carboxylate (PubChem CID 161235575) has the molecular formula C58H78BFN4O10 and a molecular weight of 1021.09 g/mol. Its IUPAC name is tert-butyl 9-[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-methoxy-10-oxo-3-azaspiro[5.5]undec-8-ene-3-carboxylate;tert-butyl 9-[4-(5-fluoropyrimidin-2-yl)-2,6-dimethylphenyl]-8-methoxy-10-oxo-3-azaspiro[5.5]undec-8-ene-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 9-[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-methoxy-10-oxo-3-azaspiro[5.5]undec-8-ene-3-carboxylate;tert-butyl 9-[4-(5-fluoropyrimidin-2-yl)-2,6-dimethylphenyl]-8-methoxy-10-oxo-3-azaspiro[5.5]undec-8-ene-3-carboxylate
• PubChem CID: 161235575
• Molecular Formula: C58H78BFN4O10
• Molecular Weight: 1021.09 g/mol
• Exact Mass: 1020.58
• IUPAC Name: tert-butyl 9-[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-methoxy-10-oxo-3-azaspiro[5.5]undec-8-ene-3-carboxylate;tert-butyl 9-[4-(5-fluoropyrimidin-2-yl)-2,6-dimethylphenyl]-8-methoxy-10-oxo-3-azaspiro[5.5]undec-8-ene-3-carboxylate
• SMILES: COC1=C(c2c(C)cc(-c3ncc(F)cn3)cc2C)C(=O)CC2(CCN(C(=O)OC(C)(C)C)CC2)C1.COC1=C(c2c(C)cc(B3OC(C)(C)C(C)(C)O3)cc2C)C(=O)CC2(CCN(C(=O)OC(C)(C)C)CC2)C1
• InChI: InChI=1S/C30H44BNO6.C28H34FN3O4/c1-19-15-21(31-37-28(6,7)29(8,9)38-31)16-20(2)24(19)25-22(33)17-30(18-23(25)35-10)11-13-32(14-12-30)26(34)36-27(3,4)5;1-17-11-19(25-30-15-20(29)16-31-25)12-18(2)23(17)24-21(33)13-28(14-22(24)35-6)7-9-32(10-8-28)26(34)36-27(3,4)5/h15-16H,11-14,17-18H2,1-10H3;11-12,15-16H,7-10,13-14H2,1-6H3
• InChIKey: UZHZNZNHKLAQPF-UHFFFAOYSA-N
• XLogP: 10.98
• TPSA: 155.92 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1021.09
LogP ≤ 5	10.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-methoxy-10-oxo-3-azaspiro[5.5]undec-8-ene-3-carboxylate;tert-butyl 9-[4-(5-fluoropyrimidin-2-yl)-2,6-dimethylphenyl]-8-methoxy-10-oxo-3-azaspiro[5.5]undec-8-ene-3-carboxylate?

The IUPAC name of tert-butyl 9-[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-methoxy-10-oxo-3-azaspiro[5.5]undec-8-ene-3-carboxylate;tert-butyl 9-[4-(5-fluoropyrimidin-2-yl)-2,6-dimethylphenyl]-8-methoxy-10-oxo-3-azaspiro[5.5]undec-8-ene-3-carboxylate (CID 161235575) is tert-butyl 9-[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-methoxy-10-oxo-3-azaspiro[5.5]undec-8-ene-3-carboxylate;tert-butyl 9-[4-(5-fluoropyrimidin-2-yl)-2,6-dimethylphenyl]-8-methoxy-10-oxo-3-azaspiro[5.5]undec-8-ene-3-carboxylate.

What is the SMILES notation for tert-butyl 9-[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-methoxy-10-oxo-3-azaspiro[5.5]undec-8-ene-3-carboxylate;tert-butyl 9-[4-(5-fluoropyrimidin-2-yl)-2,6-dimethylphenyl]-8-methoxy-10-oxo-3-azaspiro[5.5]undec-8-ene-3-carboxylate?

The canonical SMILES for tert-butyl 9-[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-methoxy-10-oxo-3-azaspiro[5.5]undec-8-ene-3-carboxylate;tert-butyl 9-[4-(5-fluoropyrimidin-2-yl)-2,6-dimethylphenyl]-8-methoxy-10-oxo-3-azaspiro[5.5]undec-8-ene-3-carboxylate is COC1=C(c2c(C)cc(-c3ncc(F)cn3)cc2C)C(=O)CC2(CCN(C(=O)OC(C)(C)C)CC2)C1.COC1=C(c2c(C)cc(B3OC(C)(C)C(C)(C)O3)cc2C)C(=O)CC2(CCN(C(=O)OC(C)(C)C)CC2)C1.

What is the InChIKey of tert-butyl 9-[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-methoxy-10-oxo-3-azaspiro[5.5]undec-8-ene-3-carboxylate;tert-butyl 9-[4-(5-fluoropyrimidin-2-yl)-2,6-dimethylphenyl]-8-methoxy-10-oxo-3-azaspiro[5.5]undec-8-ene-3-carboxylate?

The InChIKey is UZHZNZNHKLAQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44BNO6.C28H34FN3O4/c1-19-15-21(31-37-28(6,7)29(8,9)38-31)16-20(2)24(19)25-22(33)17-30(18-23(25)35-10)11-13-32(14-12-30)26(34)36-27(3,4)5;1-17-11-19(25-30-15-20(29)16-31-25)12-18(2)23(17)24-21(33)13-28(14-22(24)35-6)7-9-32(10-8-28)26(34)36-27(3,4)5/h15-16H,11-14,17-18H2,1-10H3;11-12,15-16H,7-10,13-14H2,1-6H3.

What are the key properties of tert-butyl 9-[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-methoxy-10-oxo-3-azaspiro[5.5]undec-8-ene-3-carboxylate;tert-butyl 9-[4-(5-fluoropyrimidin-2-yl)-2,6-dimethylphenyl]-8-methoxy-10-oxo-3-azaspiro[5.5]undec-8-ene-3-carboxylate?

tert-butyl 9-[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-methoxy-10-oxo-3-azaspiro[5.5]undec-8-ene-3-carboxylate;tert-butyl 9-[4-(5-fluoropyrimidin-2-yl)-2,6-dimethylphenyl]-8-methoxy-10-oxo-3-azaspiro[5.5]undec-8-ene-3-carboxylate has a molecular weight of 1021.09 g/mol, XLogP of 10.98, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 9-[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-methoxy-10-oxo-3-azaspiro[5.5]undec-8-ene-3-carboxylate;tert-butyl 9-[4-(5-fluoropyrimidin-2-yl)-2,6-dimethylphenyl]-8-methoxy-10-oxo-3-azaspiro[5.5]undec-8-ene-3-carboxylate is sourced from PubChem (CID 161235575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).