ethyl 1-ethyl-4-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolizine-3-carboxylate

C20H26BNO5 — CID 58626697

IUPACethyl 1-ethyl-4-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolizine-3-carboxylate
SMILESCCOC(=O)c1cc(CC)c2ccc(B3OC(C)(C)C(C)(C)O3)cn2c1=O
InChIInChI=1S/C20H26BNO5/c1-7-13-11-15(18(24)25-8-2)17(23)22-12-14(9-10-16(13)22)21-26-19(3,4)20(5,6)27-21/h9-12H,7-8H2,1-6H3
InChIKeyYTEBMKKXPGRZMV-UHFFFAOYSA-N
MW371.24 g/mol
LogP2.34
Rot. Bonds4

About ethyl 1-ethyl-4-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolizine-3-carboxylate

ethyl 1-ethyl-4-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolizine-3-carboxylate (PubChem CID 58626697) has the molecular formula C20H26BNO5 and a molecular weight of 371.24 g/mol. Its IUPAC name is ethyl 1-ethyl-4-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolizine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyl-4-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolizine-3-carboxylate
PubChem CID58626697
Molecular FormulaC20H26BNO5
Molecular Weight371.24 g/mol
Exact Mass371.19
IUPAC Nameethyl 1-ethyl-4-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolizine-3-carboxylate
SMILESCCOC(=O)c1cc(CC)c2ccc(B3OC(C)(C)C(C)(C)O3)cn2c1=O
InChIInChI=1S/C20H26BNO5/c1-7-13-11-15(18(24)25-8-2)17(23)22-12-14(9-10-16(13)22)21-26-19(3,4)20(5,6)27-21/h9-12H,7-8H2,1-6H3
InChIKeyYTEBMKKXPGRZMV-UHFFFAOYSA-N
XLogP2.34
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.24
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 1-ethyl-4-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolizine-3-carboxylate with MolForge

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Related Compounds

ethyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazolo[1,5-a]pyridine-3-carboxylate
CID 170634291
ethyl 2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 22032441
ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylate;ethyl 4-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolizine-3-carboxylate
CID 158918665
ethyl 2-ethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 135393521
ethyl 6-methyl-2-oxo-1-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate
CID 140810608
ethyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-4-carboxylate
CID 131748169
ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-4-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carboxylate
CID 59784007
ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophene-2-carboxylate
CID 11522800
ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-2-carboxylate
CID 21111505
ethyl 2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-3-carboxylate
CID 175030972
ethane;ethyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridine-3-carboxylate
CID 178093156
ethyl 9,9-dimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluorene-2-carboxylate
CID 155761122

Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyl-4-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolizine-3-carboxylate?
The IUPAC name of ethyl 1-ethyl-4-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolizine-3-carboxylate (CID 58626697) is ethyl 1-ethyl-4-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolizine-3-carboxylate.
What is the SMILES notation for ethyl 1-ethyl-4-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolizine-3-carboxylate?
The canonical SMILES for ethyl 1-ethyl-4-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolizine-3-carboxylate is CCOC(=O)c1cc(CC)c2ccc(B3OC(C)(C)C(C)(C)O3)cn2c1=O.
What is the InChIKey of ethyl 1-ethyl-4-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolizine-3-carboxylate?
The InChIKey is YTEBMKKXPGRZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BNO5/c1-7-13-11-15(18(24)25-8-2)17(23)22-12-14(9-10-16(13)22)21-26-19(3,4)20(5,6)27-21/h9-12H,7-8H2,1-6H3.
What are the key properties of ethyl 1-ethyl-4-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolizine-3-carboxylate?
ethyl 1-ethyl-4-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolizine-3-carboxylate has a molecular weight of 371.24 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethyl-4-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolizine-3-carboxylate is sourced from PubChem (CID 58626697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).