methyl 3-(2,6-dibromophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate

C16H21BBr2O4 — CID 170816355

IUPACmethyl 3-(2,6-dibromophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
SMILESCOC(=O)CC(B1OC(C)(C)C(C)(C)O1)c1c(Br)cccc1Br
InChIInChI=1S/C16H21BBr2O4/c1-15(2)16(3,4)23-17(22-15)10(9-13(20)21-5)14-11(18)7-6-8-12(14)19/h6-8,10H,9H2,1-5H3
InChIKeyGSJHNNPXJZBGEZ-UHFFFAOYSA-N
MW447.96 g/mol
LogP4.49
Rot. Bonds4

About methyl 3-(2,6-dibromophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate

methyl 3-(2,6-dibromophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate (PubChem CID 170816355) has the molecular formula C16H21BBr2O4 and a molecular weight of 447.96 g/mol. Its IUPAC name is methyl 3-(2,6-dibromophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(2,6-dibromophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
PubChem CID170816355
Molecular FormulaC16H21BBr2O4
Molecular Weight447.96 g/mol
Exact Mass445.99
IUPAC Namemethyl 3-(2,6-dibromophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
SMILESCOC(=O)CC(B1OC(C)(C)C(C)(C)O1)c1c(Br)cccc1Br
InChIInChI=1S/C16H21BBr2O4/c1-15(2)16(3,4)23-17(22-15)10(9-13(20)21-5)14-11(18)7-6-8-12(14)19/h6-8,10H,9H2,1-5H3
InChIKeyGSJHNNPXJZBGEZ-UHFFFAOYSA-N
XLogP4.49
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.96
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(2-bromo-6-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816356
methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,4,6-trimethylphenyl)propanoate
CID 170816165
methyl 3-(2-ethoxynaphthalen-1-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816087
methyl 2-[3-methoxy-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzoate
CID 170816469
methyl 3-(4,6-dichloropyrimidin-5-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816673
methyl 3-(2-iodophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816284
methyl 3-(2,3-dimethoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816466
methyl 3-(3-fluoro-2-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816341
methyl 3-(2,4-dichloro-3-pyridinyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816565
methyl 3-(4-bromo-2-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816177
methyl 3-(4-bromo-2-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816357
methyl 3-(5-bromo-2-ethoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816479

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,6-dibromophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate?
The IUPAC name of methyl 3-(2,6-dibromophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate (CID 170816355) is methyl 3-(2,6-dibromophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate.
What is the SMILES notation for methyl 3-(2,6-dibromophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate?
The canonical SMILES for methyl 3-(2,6-dibromophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate is COC(=O)CC(B1OC(C)(C)C(C)(C)O1)c1c(Br)cccc1Br.
What is the InChIKey of methyl 3-(2,6-dibromophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate?
The InChIKey is GSJHNNPXJZBGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BBr2O4/c1-15(2)16(3,4)23-17(22-15)10(9-13(20)21-5)14-11(18)7-6-8-12(14)19/h6-8,10H,9H2,1-5H3.
What are the key properties of methyl 3-(2,6-dibromophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate?
methyl 3-(2,6-dibromophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate has a molecular weight of 447.96 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,6-dibromophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate is sourced from PubChem (CID 170816355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).