methyl 1-methyl-2-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate

C14H20BNO5 — CID 59353345

IUPACmethyl 1-methyl-2-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate
SMILESCOC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cn(C)c1=O
InChIInChI=1S/C14H20BNO5/c1-13(2)14(3,4)21-15(20-13)9-7-10(12(18)19-6)11(17)16(5)8-9/h7-8H,1-6H3
InChIKeyTZJOBHDIWYLLLW-UHFFFAOYSA-N
MW293.13 g/mol
LogP0.47
Rot. Bonds2

About methyl 1-methyl-2-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate

methyl 1-methyl-2-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate (PubChem CID 59353345) has the molecular formula C14H20BNO5 and a molecular weight of 293.13 g/mol. Its IUPAC name is methyl 1-methyl-2-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-2-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate
PubChem CID59353345
Molecular FormulaC14H20BNO5
Molecular Weight293.13 g/mol
Exact Mass293.14
IUPAC Namemethyl 1-methyl-2-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate
SMILESCOC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cn(C)c1=O
InChIInChI=1S/C14H20BNO5/c1-13(2)14(3,4)21-15(20-13)9-7-10(12(18)19-6)11(17)16(5)8-9/h7-8H,1-6H3
InChIKeyTZJOBHDIWYLLLW-UHFFFAOYSA-N
XLogP0.47
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.13
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

methyl 2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 22171502
methyl 2-(methylaminomethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 140797231
4-methoxycarbonyl-2,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
CID 123734445
methyl 2-(2-methylimidazol-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 172644151
methyl 5-ethenyl-1-methyl-2-oxopyridine-3-carboxylate
CID 176972343
methyl 2-cyclopropyloxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 142472824
methyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline-5-carboxylate
CID 170592394
methyl 2-(propan-2-ylamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 24822968
methyl 2-amino-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoate
CID 11428145
methyl 2-[(E)-2-ethoxyethenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 178177095
methyl 2-[ethyl(methyl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate
CID 99771145
methyl 3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 56973098

Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-2-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate?
The IUPAC name of methyl 1-methyl-2-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate (CID 59353345) is methyl 1-methyl-2-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 1-methyl-2-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate?
The canonical SMILES for methyl 1-methyl-2-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate is COC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cn(C)c1=O.
What is the InChIKey of methyl 1-methyl-2-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate?
The InChIKey is TZJOBHDIWYLLLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BNO5/c1-13(2)14(3,4)21-15(20-13)9-7-10(12(18)19-6)11(17)16(5)8-9/h7-8H,1-6H3.
What are the key properties of methyl 1-methyl-2-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate?
methyl 1-methyl-2-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate has a molecular weight of 293.13 g/mol, XLogP of 0.47, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-2-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate is sourced from PubChem (CID 59353345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).