methyl N-[2-[4-(methoxymethyl)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]ethanimidate

C31H45BN4O6 — CID 123626366

About methyl N-[2-[4-(methoxymethyl)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]ethanimidate

methyl N-[2-[4-(methoxymethyl)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]ethanimidate (PubChem CID 123626366) has the molecular formula C31H45BN4O6 and a molecular weight of 580.54 g/mol. Its IUPAC name is methyl N-[2-[4-(methoxymethyl)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]ethanimidate.

Molecular Properties

• Compound Name: methyl N-[2-[4-(methoxymethyl)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]ethanimidate
• PubChem CID: 123626366
• Molecular Formula: C31H45BN4O6
• Molecular Weight: 580.54 g/mol
• Exact Mass: 580.34
• IUPAC Name: methyl N-[2-[4-(methoxymethyl)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]ethanimidate
• SMILES: COCC1CC(c2ncc(-c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)[nH]2)N(C(=O)C(/N=C(\C)OC)C2CCOCC2)C1
• InChI: InChI=1S/C31H45BN4O6/c1-20(39-7)34-27(23-12-14-40-15-13-23)29(37)36-18-21(19-38-6)16-26(36)28-33-17-25(35-28)22-8-10-24(11-9-22)32-41-30(2,3)31(4,5)42-32/h8-11,17,21,23,26-27H,12-16,18-19H2,1-7H3,(H,33,35)/b34-20+
• InChIKey: MREMBBWJFSRBLF-QXUDOOCXSA-N
• XLogP: 3.77
• TPSA: 107.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.54
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[4-(methoxymethyl)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]ethanimidate?

The IUPAC name of methyl N-[2-[4-(methoxymethyl)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]ethanimidate (CID 123626366) is methyl N-[2-[4-(methoxymethyl)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]ethanimidate.

What is the SMILES notation for methyl N-[2-[4-(methoxymethyl)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]ethanimidate?

The canonical SMILES for methyl N-[2-[4-(methoxymethyl)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]ethanimidate is COCC1CC(c2ncc(-c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)[nH]2)N(C(=O)C(/N=C(\C)OC)C2CCOCC2)C1.

What is the InChIKey of methyl N-[2-[4-(methoxymethyl)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]ethanimidate?

The InChIKey is MREMBBWJFSRBLF-QXUDOOCXSA-N. The full InChI is InChI=1S/C31H45BN4O6/c1-20(39-7)34-27(23-12-14-40-15-13-23)29(37)36-18-21(19-38-6)16-26(36)28-33-17-25(35-28)22-8-10-24(11-9-22)32-41-30(2,3)31(4,5)42-32/h8-11,17,21,23,26-27H,12-16,18-19H2,1-7H3,(H,33,35)/b34-20+.

What are the key properties of methyl N-[2-[4-(methoxymethyl)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]ethanimidate?

methyl N-[2-[4-(methoxymethyl)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]ethanimidate has a molecular weight of 580.54 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[4-(methoxymethyl)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]ethanimidate is sourced from PubChem (CID 123626366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).