benzyl (2S)-4,4-dimethyl-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

C29H36BN3O4 — CID 123311534

About benzyl (2S)-4,4-dimethyl-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

benzyl (2S)-4,4-dimethyl-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 123311534) has the molecular formula C29H36BN3O4 and a molecular weight of 501.44 g/mol. Its IUPAC name is benzyl (2S)-4,4-dimethyl-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S)-4,4-dimethyl-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 123311534
• Molecular Formula: C29H36BN3O4
• Molecular Weight: 501.44 g/mol
• Exact Mass: 501.28
• IUPAC Name: benzyl (2S)-4,4-dimethyl-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
• SMILES: CC1(C)C[C@@H](c2ncc(-c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)[nH]2)N(C(=O)OCc2ccccc2)C1
• InChI: InChI=1S/C29H36BN3O4/c1-27(2)16-24(33(19-27)26(34)35-18-20-10-8-7-9-11-20)25-31-17-23(32-25)21-12-14-22(15-13-21)30-36-28(3,4)29(5,6)37-30/h7-15,17,24H,16,18-19H2,1-6H3,(H,31,32)/t24-/m0/s1
• InChIKey: UDWPGSNABUCRLD-DEOSSOPVSA-N
• XLogP: 5.49
• TPSA: 76.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.44
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-4,4-dimethyl-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of benzyl (2S)-4,4-dimethyl-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 123311534) is benzyl (2S)-4,4-dimethyl-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for benzyl (2S)-4,4-dimethyl-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for benzyl (2S)-4,4-dimethyl-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is CC1(C)C[C@@H](c2ncc(-c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)[nH]2)N(C(=O)OCc2ccccc2)C1.

What is the InChIKey of benzyl (2S)-4,4-dimethyl-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is UDWPGSNABUCRLD-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H36BN3O4/c1-27(2)16-24(33(19-27)26(34)35-18-20-10-8-7-9-11-20)25-31-17-23(32-25)21-12-14-22(15-13-21)30-36-28(3,4)29(5,6)37-30/h7-15,17,24H,16,18-19H2,1-6H3,(H,31,32)/t24-/m0/s1.

What are the key properties of benzyl (2S)-4,4-dimethyl-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

benzyl (2S)-4,4-dimethyl-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 501.44 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-4,4-dimethyl-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 123311534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).