methyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzodioxole-5-carboxylate

C15H19BO6 — CID 74890163

IUPACmethyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)c1cc2c(c(B3OC(C)(C)C(C)(C)O3)c1)OCO2
InChIInChI=1S/C15H19BO6/c1-14(2)15(3,4)22-16(21-14)10-6-9(13(17)18-5)7-11-12(10)20-8-19-11/h6-7H,8H2,1-5H3
InChIKeyFNMQIEWVGRPSME-UHFFFAOYSA-N
MW306.12 g/mol
LogP1.50
Rot. Bonds2

About methyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzodioxole-5-carboxylate

methyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzodioxole-5-carboxylate (PubChem CID 74890163) has the molecular formula C15H19BO6 and a molecular weight of 306.12 g/mol. Its IUPAC name is methyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Namemethyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzodioxole-5-carboxylate
PubChem CID74890163
Molecular FormulaC15H19BO6
Molecular Weight306.12 g/mol
Exact Mass306.13
IUPAC Namemethyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)c1cc2c(c(B3OC(C)(C)C(C)(C)O3)c1)OCO2
InChIInChI=1S/C15H19BO6/c1-14(2)15(3,4)22-16(21-14)10-6-9(13(17)18-5)7-11-12(10)20-8-19-11/h6-7H,8H2,1-5H3
InChIKeyFNMQIEWVGRPSME-UHFFFAOYSA-N
XLogP1.50
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.12
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzodioxole-5-carboxylate with MolForge

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Related Compounds

methyl 4-fluoro-3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 166595124
methyl 3-bromo-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 163355429
methyl 3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 56973098
ethane;methyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 153360804
methyl 6,7-difluoro-1,3-benzodioxole-5-carboxylate
CID 19754855
methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate
CID 53217133
methyl 3-formyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 142525365
3-O-tert-butyl 1-O-methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarboxylate
CID 154704853
methyl 3-(hydroxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 153468884
4-methoxycarbonyl-2,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
CID 123734445
methyl 3-(2-methoxypropan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 123136375
methyl 1-ethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole-5-carboxylate
CID 75487474

Frequently Asked Questions

What is the IUPAC name of methyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzodioxole-5-carboxylate?
The IUPAC name of methyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzodioxole-5-carboxylate (CID 74890163) is methyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for methyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for methyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzodioxole-5-carboxylate is COC(=O)c1cc2c(c(B3OC(C)(C)C(C)(C)O3)c1)OCO2.
What is the InChIKey of methyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzodioxole-5-carboxylate?
The InChIKey is FNMQIEWVGRPSME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BO6/c1-14(2)15(3,4)22-16(21-14)10-6-9(13(17)18-5)7-11-12(10)20-8-19-11/h6-7H,8H2,1-5H3.
What are the key properties of methyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzodioxole-5-carboxylate?
methyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzodioxole-5-carboxylate has a molecular weight of 306.12 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 74890163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).