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

C16H22BIO4 — CID 170816284

IUPACmethyl 3-(2-iodophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
SMILESCOC(=O)CC(B1OC(C)(C)C(C)(C)O1)c1ccccc1I
InChIInChI=1S/C16H22BIO4/c1-15(2)16(3,4)22-17(21-15)12(10-14(19)20-5)11-8-6-7-9-13(11)18/h6-9,12H,10H2,1-5H3
InChIKeyJODBHFRWXUJSIK-UHFFFAOYSA-N
MW416.06 g/mol
LogP3.57
Rot. Bonds4

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

methyl 3-(2-iodophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate (PubChem CID 170816284) has the molecular formula C16H22BIO4 and a molecular weight of 416.06 g/mol. Its IUPAC name is methyl 3-(2-iodophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(2-iodophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
PubChem CID170816284
Molecular FormulaC16H22BIO4
Molecular Weight416.06 g/mol
Exact Mass416.07
IUPAC Namemethyl 3-(2-iodophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
SMILESCOC(=O)CC(B1OC(C)(C)C(C)(C)O1)c1ccccc1I
InChIInChI=1S/C16H22BIO4/c1-15(2)16(3,4)22-17(21-15)12(10-14(19)20-5)11-8-6-7-9-13(11)18/h6-9,12H,10H2,1-5H3
InChIKeyJODBHFRWXUJSIK-UHFFFAOYSA-N
XLogP3.57
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.06
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(2-iodophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816880
methyl 2-[3-methoxy-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzoate
CID 170816469
methyl 3-[2-(difluoromethoxy)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816482
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-(1-benzothiophen-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816633
methyl 3-(2-methoxy-5-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816204
methyl 3-(2,6-dibromophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816355
methyl 3-(4-methyl-1H-indol-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816628
tert-butyl (3S)-3-(2-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 102193134
methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,4,6-trimethylphenyl)propanoate
CID 170816165
methyl 3-(4-bromo-2-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816177

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-iodophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate?
The IUPAC name of methyl 3-(2-iodophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate (CID 170816284) is methyl 3-(2-iodophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate.
What is the SMILES notation for methyl 3-(2-iodophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate?
The canonical SMILES for methyl 3-(2-iodophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate is COC(=O)CC(B1OC(C)(C)C(C)(C)O1)c1ccccc1I.
What is the InChIKey of methyl 3-(2-iodophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate?
The InChIKey is JODBHFRWXUJSIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BIO4/c1-15(2)16(3,4)22-17(21-15)12(10-14(19)20-5)11-8-6-7-9-13(11)18/h6-9,12H,10H2,1-5H3.
What are the key properties of methyl 3-(2-iodophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate?
methyl 3-(2-iodophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate has a molecular weight of 416.06 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-iodophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate is sourced from PubChem (CID 170816284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).