ethyl 8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline-3-carboxylate

C18H22BNO4 — CID 131699596

IUPACethyl 8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline-3-carboxylate
SMILESCCOC(=O)c1cc2cccc(B3OC(C)(C)C(C)(C)O3)c2cn1
InChIInChI=1S/C18H22BNO4/c1-6-22-16(21)15-10-12-8-7-9-14(13(12)11-20-15)19-23-17(2,3)18(4,5)24-19/h7-11H,6H2,1-5H3
InChIKeyGRCFLVYBLZNTMS-UHFFFAOYSA-N
MW327.19 g/mol
LogP2.71
Rot. Bonds3

About ethyl 8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline-3-carboxylate

ethyl 8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline-3-carboxylate (PubChem CID 131699596) has the molecular formula C18H22BNO4 and a molecular weight of 327.19 g/mol. Its IUPAC name is ethyl 8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline-3-carboxylate
PubChem CID131699596
Molecular FormulaC18H22BNO4
Molecular Weight327.19 g/mol
Exact Mass327.16
IUPAC Nameethyl 8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline-3-carboxylate
SMILESCCOC(=O)c1cc2cccc(B3OC(C)(C)C(C)(C)O3)c2cn1
InChIInChI=1S/C18H22BNO4/c1-6-22-16(21)15-10-12-8-7-9-14(13(12)11-20-15)19-23-17(2,3)18(4,5)24-19/h7-11H,6H2,1-5H3
InChIKeyGRCFLVYBLZNTMS-UHFFFAOYSA-N
XLogP2.71
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.19
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline
CID 159455215
ethyl 5-methoxyisoquinoline-3-carboxylate
CID 131699571
methyl 8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate
CID 58553362
methyl 4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate
CID 67977255
ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophene-2-carboxylate
CID 11522800
ethyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]benzoate
CID 140963794
ethyl 4,5-diethylpyridine-2-carboxylate
CID 144863109
ethane;ethyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridine-3-carboxylate
CID 178093156
4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-3-yl]morpholine
CID 147347753
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-ol
CID 157328248
ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)benzoate
CID 155731398
2-(3-ethoxynaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171365344

Frequently Asked Questions

What is the IUPAC name of ethyl 8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline-3-carboxylate?
The IUPAC name of ethyl 8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline-3-carboxylate (CID 131699596) is ethyl 8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline-3-carboxylate?
The canonical SMILES for ethyl 8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline-3-carboxylate is CCOC(=O)c1cc2cccc(B3OC(C)(C)C(C)(C)O3)c2cn1.
What is the InChIKey of ethyl 8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline-3-carboxylate?
The InChIKey is GRCFLVYBLZNTMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BNO4/c1-6-22-16(21)15-10-12-8-7-9-14(13(12)11-20-15)19-23-17(2,3)18(4,5)24-19/h7-11H,6H2,1-5H3.
What are the key properties of ethyl 8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline-3-carboxylate?
ethyl 8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline-3-carboxylate has a molecular weight of 327.19 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline-3-carboxylate is sourced from PubChem (CID 131699596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).