dimethyl 4-[3-[[2-methyl-1-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]propyl]amino]cyclobutyl]oxybenzene-1,2-dicarboxylate

C35H49BN2O7 — CID 153486057

About dimethyl 4-[3-[[2-methyl-1-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]propyl]amino]cyclobutyl]oxybenzene-1,2-dicarboxylate

dimethyl 4-[3-[[2-methyl-1-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]propyl]amino]cyclobutyl]oxybenzene-1,2-dicarboxylate (PubChem CID 153486057) has the molecular formula C35H49BN2O7 and a molecular weight of 620.60 g/mol. Its IUPAC name is dimethyl 4-[3-[[2-methyl-1-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]propyl]amino]cyclobutyl]oxybenzene-1,2-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 4-[3-[[2-methyl-1-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]propyl]amino]cyclobutyl]oxybenzene-1,2-dicarboxylate
• PubChem CID: 153486057
• Molecular Formula: C35H49BN2O7
• Molecular Weight: 620.60 g/mol
• Exact Mass: 620.36
• IUPAC Name: dimethyl 4-[3-[[2-methyl-1-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]propyl]amino]cyclobutyl]oxybenzene-1,2-dicarboxylate
• SMILES: COC(=O)c1ccc(OC2CC(NC(C(C)C)C3CCN(c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)CC3)C2)cc1C(=O)OC
• InChI: InChI=1S/C35H49BN2O7/c1-22(2)31(37-25-19-28(20-25)43-27-13-14-29(32(39)41-7)30(21-27)33(40)42-8)23-15-17-38(18-16-23)26-11-9-24(10-12-26)36-44-34(3,4)35(5,6)45-36/h9-14,21-23,25,28,31,37H,15-20H2,1-8H3
• InChIKey: QJVZHMZBRJJJMZ-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 95.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.60
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-[3-[[2-methyl-1-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]propyl]amino]cyclobutyl]oxybenzene-1,2-dicarboxylate?

The IUPAC name of dimethyl 4-[3-[[2-methyl-1-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]propyl]amino]cyclobutyl]oxybenzene-1,2-dicarboxylate (CID 153486057) is dimethyl 4-[3-[[2-methyl-1-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]propyl]amino]cyclobutyl]oxybenzene-1,2-dicarboxylate.

What is the SMILES notation for dimethyl 4-[3-[[2-methyl-1-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]propyl]amino]cyclobutyl]oxybenzene-1,2-dicarboxylate?

The canonical SMILES for dimethyl 4-[3-[[2-methyl-1-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]propyl]amino]cyclobutyl]oxybenzene-1,2-dicarboxylate is COC(=O)c1ccc(OC2CC(NC(C(C)C)C3CCN(c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)CC3)C2)cc1C(=O)OC.

What is the InChIKey of dimethyl 4-[3-[[2-methyl-1-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]propyl]amino]cyclobutyl]oxybenzene-1,2-dicarboxylate?

The InChIKey is QJVZHMZBRJJJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49BN2O7/c1-22(2)31(37-25-19-28(20-25)43-27-13-14-29(32(39)41-7)30(21-27)33(40)42-8)23-15-17-38(18-16-23)26-11-9-24(10-12-26)36-44-34(3,4)35(5,6)45-36/h9-14,21-23,25,28,31,37H,15-20H2,1-8H3.

What are the key properties of dimethyl 4-[3-[[2-methyl-1-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]propyl]amino]cyclobutyl]oxybenzene-1,2-dicarboxylate?

dimethyl 4-[3-[[2-methyl-1-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]propyl]amino]cyclobutyl]oxybenzene-1,2-dicarboxylate has a molecular weight of 620.60 g/mol, XLogP of 5.00, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 4-[3-[[2-methyl-1-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]propyl]amino]cyclobutyl]oxybenzene-1,2-dicarboxylate is sourced from PubChem (CID 153486057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).