tert-butyl N-[(1R,2S)-2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-benzimidazol-2-yl]cyclopentyl]carbamate

C29H38BN3O4 — CID 123334952

About tert-butyl N-[(1R,2S)-2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-benzimidazol-2-yl]cyclopentyl]carbamate

tert-butyl N-[(1R,2S)-2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-benzimidazol-2-yl]cyclopentyl]carbamate (PubChem CID 123334952) has the molecular formula C29H38BN3O4 and a molecular weight of 503.45 g/mol. Its IUPAC name is tert-butyl N-[(1R,2S)-2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-benzimidazol-2-yl]cyclopentyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1R,2S)-2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-benzimidazol-2-yl]cyclopentyl]carbamate
• PubChem CID: 123334952
• Molecular Formula: C29H38BN3O4
• Molecular Weight: 503.45 g/mol
• Exact Mass: 503.30
• IUPAC Name: tert-butyl N-[(1R,2S)-2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-benzimidazol-2-yl]cyclopentyl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H]1CCC[C@@H]1c1nc2ccc(-c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)cc2[nH]1
• InChI: InChI=1S/C29H38BN3O4/c1-27(2,3)35-26(34)33-22-10-8-9-21(22)25-31-23-16-13-19(17-24(23)32-25)18-11-14-20(15-12-18)30-36-28(4,5)29(6,7)37-30/h11-17,21-22H,8-10H2,1-7H3,(H,31,32)(H,33,34)/t21-,22+/m0/s1
• InChIKey: PIIGCIBWVUPSAU-FCHUYYIVSA-N
• XLogP: 5.69
• TPSA: 85.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.45
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
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 N-[(1R,2S)-2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-benzimidazol-2-yl]cyclopentyl]carbamate?

The IUPAC name of tert-butyl N-[(1R,2S)-2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-benzimidazol-2-yl]cyclopentyl]carbamate (CID 123334952) is tert-butyl N-[(1R,2S)-2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-benzimidazol-2-yl]cyclopentyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1R,2S)-2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-benzimidazol-2-yl]cyclopentyl]carbamate?

The canonical SMILES for tert-butyl N-[(1R,2S)-2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-benzimidazol-2-yl]cyclopentyl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCC[C@@H]1c1nc2ccc(-c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)cc2[nH]1.

What is the InChIKey of tert-butyl N-[(1R,2S)-2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-benzimidazol-2-yl]cyclopentyl]carbamate?

The InChIKey is PIIGCIBWVUPSAU-FCHUYYIVSA-N. The full InChI is InChI=1S/C29H38BN3O4/c1-27(2,3)35-26(34)33-22-10-8-9-21(22)25-31-23-16-13-19(17-24(23)32-25)18-11-14-20(15-12-18)30-36-28(4,5)29(6,7)37-30/h11-17,21-22H,8-10H2,1-7H3,(H,31,32)(H,33,34)/t21-,22+/m0/s1.

What are the key properties of tert-butyl N-[(1R,2S)-2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-benzimidazol-2-yl]cyclopentyl]carbamate?

tert-butyl N-[(1R,2S)-2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-benzimidazol-2-yl]cyclopentyl]carbamate has a molecular weight of 503.45 g/mol, XLogP of 5.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1R,2S)-2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-benzimidazol-2-yl]cyclopentyl]carbamate is sourced from PubChem (CID 123334952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).