tert-butyl (2S)-2-[6-[6-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate

C31H34BN3O4 — CID 70668530

About tert-butyl (2S)-2-[6-[6-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[6-[6-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 70668530) has the molecular formula C31H34BN3O4 and a molecular weight of 523.44 g/mol. Its IUPAC name is tert-butyl (2S)-2-[6-[6-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[6-[6-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 70668530
• Molecular Formula: C31H34BN3O4
• Molecular Weight: 523.44 g/mol
• Exact Mass: 523.26
• IUPAC Name: tert-butyl (2S)-2-[6-[6-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
• SMILES: C=C1OB(c2ccc3cc(-c4ccc5nc([C@@H]6CCCN6C(=O)OC(C)(C)C)[nH]c5c4)ccc3c2)OC1(C)C
• InChI: InChI=1S/C31H34BN3O4/c1-19-31(5,6)39-32(38-19)24-13-11-21-16-20(9-10-22(21)17-24)23-12-14-25-26(18-23)34-28(33-25)27-8-7-15-35(27)29(36)37-30(2,3)4/h9-14,16-18,27H,1,7-8,15H2,2-6H3,(H,33,34)/t27-/m0/s1
• InChIKey: OUVIAKGMXOHDHK-MHZLTWQESA-N
• XLogP: 6.49
• TPSA: 76.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.44
LogP ≤ 5	6.49
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 tert-butyl (2S)-2-[6-[6-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[6-[6-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (CID 70668530) is tert-butyl (2S)-2-[6-[6-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[6-[6-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[6-[6-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is C=C1OB(c2ccc3cc(-c4ccc5nc([C@@H]6CCCN6C(=O)OC(C)(C)C)[nH]c5c4)ccc3c2)OC1(C)C.

What is the InChIKey of tert-butyl (2S)-2-[6-[6-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is OUVIAKGMXOHDHK-MHZLTWQESA-N. The full InChI is InChI=1S/C31H34BN3O4/c1-19-31(5,6)39-32(38-19)24-13-11-21-16-20(9-10-22(21)17-24)23-12-14-25-26(18-23)34-28(33-25)27-8-7-15-35(27)29(36)37-30(2,3)4/h9-14,16-18,27H,1,7-8,15H2,2-6H3,(H,33,34)/t27-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[6-[6-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[6-[6-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 523.44 g/mol, XLogP of 6.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[6-[6-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 70668530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).