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

C12H18BN3O4 — CID 129321624

IUPACmethyl 3-amino-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazine-2-carboxylate
SMILESCOC(=O)c1nc(B2OC(C)(C)C(C)(C)O2)cnc1N
InChIInChI=1S/C12H18BN3O4/c1-11(2)12(3,4)20-13(19-11)7-6-15-9(14)8(16-7)10(17)18-5/h6H,1-5H3,(H2,14,15)
InChIKeyXHRLHTTZNZPOSU-UHFFFAOYSA-N
MW279.11 g/mol
LogP0.14
Rot. Bonds2

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

methyl 3-amino-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazine-2-carboxylate (PubChem CID 129321624) has the molecular formula C12H18BN3O4 and a molecular weight of 279.11 g/mol. Its IUPAC name is methyl 3-amino-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazine-2-carboxylate
PubChem CID129321624
Molecular FormulaC12H18BN3O4
Molecular Weight279.11 g/mol
Exact Mass279.14
IUPAC Namemethyl 3-amino-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazine-2-carboxylate
SMILESCOC(=O)c1nc(B2OC(C)(C)C(C)(C)O2)cnc1N
InChIInChI=1S/C12H18BN3O4/c1-11(2)12(3,4)20-13(19-11)7-6-15-9(14)8(16-7)10(17)18-5/h6H,1-5H3,(H2,14,15)
InChIKeyXHRLHTTZNZPOSU-UHFFFAOYSA-N
XLogP0.14
TPSA96.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.11
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 3-amino-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazine-2-carboxylate?
The IUPAC name of methyl 3-amino-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazine-2-carboxylate (CID 129321624) is methyl 3-amino-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazine-2-carboxylate.
What is the SMILES notation for methyl 3-amino-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazine-2-carboxylate?
The canonical SMILES for methyl 3-amino-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazine-2-carboxylate is COC(=O)c1nc(B2OC(C)(C)C(C)(C)O2)cnc1N.
What is the InChIKey of methyl 3-amino-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazine-2-carboxylate?
The InChIKey is XHRLHTTZNZPOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BN3O4/c1-11(2)12(3,4)20-13(19-11)7-6-15-9(14)8(16-7)10(17)18-5/h6H,1-5H3,(H2,14,15).
What are the key properties of methyl 3-amino-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazine-2-carboxylate?
methyl 3-amino-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazine-2-carboxylate has a molecular weight of 279.11 g/mol, XLogP of 0.14, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazine-2-carboxylate is sourced from PubChem (CID 129321624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).