methyl 2-[3-methoxy-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzoate

C18H25BO6 — CID 170816469

IUPACmethyl 2-[3-methoxy-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzoate
SMILESCOC(=O)CC(B1OC(C)(C)C(C)(C)O1)c1ccccc1C(=O)OC
InChIInChI=1S/C18H25BO6/c1-17(2)18(3,4)25-19(24-17)14(11-15(20)22-5)12-9-7-8-10-13(12)16(21)23-6/h7-10,14H,11H2,1-6H3
InChIKeyIIZIUAKSQHOXNR-UHFFFAOYSA-N
MW348.20 g/mol
LogP2.75
Rot. Bonds5

About methyl 2-[3-methoxy-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzoate

methyl 2-[3-methoxy-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzoate (PubChem CID 170816469) has the molecular formula C18H25BO6 and a molecular weight of 348.20 g/mol. Its IUPAC name is methyl 2-[3-methoxy-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[3-methoxy-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzoate
PubChem CID170816469
Molecular FormulaC18H25BO6
Molecular Weight348.20 g/mol
Exact Mass348.17
IUPAC Namemethyl 2-[3-methoxy-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzoate
SMILESCOC(=O)CC(B1OC(C)(C)C(C)(C)O1)c1ccccc1C(=O)OC
InChIInChI=1S/C18H25BO6/c1-17(2)18(3,4)25-19(24-17)14(11-15(20)22-5)12-9-7-8-10-13(12)16(21)23-6/h7-10,14H,11H2,1-6H3
InChIKeyIIZIUAKSQHOXNR-UHFFFAOYSA-N
XLogP2.75
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.20
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[3-methoxy-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-(2-iodophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816284
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
ethyl 3-(2-iodophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816880
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
methyl 3-(4-bromo-2-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816357

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-methoxy-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzoate?
The IUPAC name of methyl 2-[3-methoxy-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzoate (CID 170816469) is methyl 2-[3-methoxy-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzoate.
What is the SMILES notation for methyl 2-[3-methoxy-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzoate?
The canonical SMILES for methyl 2-[3-methoxy-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzoate is COC(=O)CC(B1OC(C)(C)C(C)(C)O1)c1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-[3-methoxy-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzoate?
The InChIKey is IIZIUAKSQHOXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BO6/c1-17(2)18(3,4)25-19(24-17)14(11-15(20)22-5)12-9-7-8-10-13(12)16(21)23-6/h7-10,14H,11H2,1-6H3.
What are the key properties of methyl 2-[3-methoxy-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzoate?
methyl 2-[3-methoxy-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzoate has a molecular weight of 348.20 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-methoxy-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzoate is sourced from PubChem (CID 170816469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).