[(2R,3R)-2-azido-3-bromo-3-[(4S,5S)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]propoxy]-tert-butyl-dimethylsilane

C23H43BBrN3O3Si — CID 10602231

About [(2R,3R)-2-azido-3-bromo-3-[(4S,5S)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]propoxy]-tert-butyl-dimethylsilane

[(2R,3R)-2-azido-3-bromo-3-[(4S,5S)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]propoxy]-tert-butyl-dimethylsilane (PubChem CID 10602231) has the molecular formula C23H43BBrN3O3Si and a molecular weight of 528.42 g/mol. Its IUPAC name is [(2R,3R)-2-azido-3-bromo-3-[(4S,5S)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]propoxy]-tert-butyl-dimethylsilane.

Molecular Properties

• Compound Name: [(2R,3R)-2-azido-3-bromo-3-[(4S,5S)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]propoxy]-tert-butyl-dimethylsilane
• PubChem CID: 10602231
• Molecular Formula: C23H43BBrN3O3Si
• Molecular Weight: 528.42 g/mol
• Exact Mass: 527.24
• IUPAC Name: [(2R,3R)-2-azido-3-bromo-3-[(4S,5S)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]propoxy]-tert-butyl-dimethylsilane
• SMILES: CC(C)(C)[Si](C)(C)OC[C@@H](N=[N+]=[N-])[C@H](Br)B1O[C@@H](C2CCCCC2)[C@H](C2CCCCC2)O1
• InChI: InChI=1S/C23H43BBrN3O3Si/c1-23(2,3)32(4,5)29-16-19(27-28-26)22(25)24-30-20(17-12-8-6-9-13-17)21(31-24)18-14-10-7-11-15-18/h17-22H,6-16H2,1-5H3/t19-,20+,21+,22+/m1/s1
• InChIKey: YPKNSVPKBBJMEJ-MLNNCEHLSA-N
• XLogP: 7.42
• TPSA: 76.45 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.42
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-2-azido-3-bromo-3-[(4S,5S)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]propoxy]-tert-butyl-dimethylsilane?

The IUPAC name of [(2R,3R)-2-azido-3-bromo-3-[(4S,5S)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]propoxy]-tert-butyl-dimethylsilane (CID 10602231) is [(2R,3R)-2-azido-3-bromo-3-[(4S,5S)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]propoxy]-tert-butyl-dimethylsilane.

What is the SMILES notation for [(2R,3R)-2-azido-3-bromo-3-[(4S,5S)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]propoxy]-tert-butyl-dimethylsilane?

The canonical SMILES for [(2R,3R)-2-azido-3-bromo-3-[(4S,5S)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]propoxy]-tert-butyl-dimethylsilane is CC(C)(C)[Si](C)(C)OC[C@@H](N=[N+]=[N-])[C@H](Br)B1O[C@@H](C2CCCCC2)[C@H](C2CCCCC2)O1.

What is the InChIKey of [(2R,3R)-2-azido-3-bromo-3-[(4S,5S)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]propoxy]-tert-butyl-dimethylsilane?

The InChIKey is YPKNSVPKBBJMEJ-MLNNCEHLSA-N. The full InChI is InChI=1S/C23H43BBrN3O3Si/c1-23(2,3)32(4,5)29-16-19(27-28-26)22(25)24-30-20(17-12-8-6-9-13-17)21(31-24)18-14-10-7-11-15-18/h17-22H,6-16H2,1-5H3/t19-,20+,21+,22+/m1/s1.

What are the key properties of [(2R,3R)-2-azido-3-bromo-3-[(4S,5S)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]propoxy]-tert-butyl-dimethylsilane?

[(2R,3R)-2-azido-3-bromo-3-[(4S,5S)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]propoxy]-tert-butyl-dimethylsilane has a molecular weight of 528.42 g/mol, XLogP of 7.42, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R)-2-azido-3-bromo-3-[(4S,5S)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]propoxy]-tert-butyl-dimethylsilane is sourced from PubChem (CID 10602231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).