methyl 6-amino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate

C13H19BN2O4 — CID 75486453

IUPACmethyl 6-amino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate
SMILESCOC(=O)c1nc(N)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C13H19BN2O4/c1-12(2)13(3,4)20-14(19-12)8-6-7-9(15)16-10(8)11(17)18-5/h6-7H,1-5H3,(H2,15,16)
InChIKeyAYCAQYPHSSZTOD-UHFFFAOYSA-N
MW278.12 g/mol
LogP0.75
Rot. Bonds2

About methyl 6-amino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate

methyl 6-amino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate (PubChem CID 75486453) has the molecular formula C13H19BN2O4 and a molecular weight of 278.12 g/mol. Its IUPAC name is methyl 6-amino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate
PubChem CID75486453
Molecular FormulaC13H19BN2O4
Molecular Weight278.12 g/mol
Exact Mass278.14
IUPAC Namemethyl 6-amino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate
SMILESCOC(=O)c1nc(N)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C13H19BN2O4/c1-12(2)13(3,4)20-14(19-12)8-6-7-9(15)16-10(8)11(17)18-5/h6-7H,1-5H3,(H2,15,16)
InChIKeyAYCAQYPHSSZTOD-UHFFFAOYSA-N
XLogP0.75
TPSA83.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.12
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate?
The IUPAC name of methyl 6-amino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate (CID 75486453) is methyl 6-amino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-amino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate?
The canonical SMILES for methyl 6-amino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate is COC(=O)c1nc(N)ccc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of methyl 6-amino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate?
The InChIKey is AYCAQYPHSSZTOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BN2O4/c1-12(2)13(3,4)20-14(19-12)8-6-7-9(15)16-10(8)11(17)18-5/h6-7H,1-5H3,(H2,15,16).
What are the key properties of methyl 6-amino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate?
methyl 6-amino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate has a molecular weight of 278.12 g/mol, XLogP of 0.75, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate is sourced from PubChem (CID 75486453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).