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

C13H19BN2O4 — CID 170906261

IUPACmethyl 5-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(N)c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C13H19BN2O4/c1-12(2)13(3,4)20-14(19-12)10-8(11(17)18-5)6-16-7-9(10)15/h6-7H,15H2,1-5H3
InChIKeyIHQYDHCZTLIKQT-UHFFFAOYSA-N
MW278.12 g/mol
LogP0.75
Rot. Bonds2

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

methyl 5-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate (PubChem CID 170906261) has the molecular formula C13H19BN2O4 and a molecular weight of 278.12 g/mol. Its IUPAC name is methyl 5-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate
PubChem CID170906261
Molecular FormulaC13H19BN2O4
Molecular Weight278.12 g/mol
Exact Mass278.14
IUPAC Namemethyl 5-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(N)c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C13H19BN2O4/c1-12(2)13(3,4)20-14(19-12)10-8(11(17)18-5)6-16-7-9(10)15/h6-7H,15H2,1-5H3
InChIKeyIHQYDHCZTLIKQT-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'}

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

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Related Compounds

methyl 2-amino-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoate
CID 11428145
methyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline-5-carboxylate
CID 170592394
4-methoxycarbonyl-2,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
CID 123734445
methyl 2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 22171502
methyl 6-amino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate
CID 75486453
methyl 2-amino-5-nitro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 71743173
CID 166555025
CID 166555025
methyl 2-[ethyl(methyl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate
CID 99771145
dimethyl 4,5-diaminobenzene-1,2-dicarboxylate
CID 14574480
methyl 1-methyl-2-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate
CID 59353345
methyl 2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]acetate
CID 91052509
ethane;methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate
CID 91551457

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate?
The IUPAC name of methyl 5-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate (CID 170906261) is methyl 5-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate?
The canonical SMILES for methyl 5-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate is COC(=O)c1cncc(N)c1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of methyl 5-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate?
The InChIKey is IHQYDHCZTLIKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BN2O4/c1-12(2)13(3,4)20-14(19-12)10-8(11(17)18-5)6-16-7-9(10)15/h6-7H,15H2,1-5H3.
What are the key properties of methyl 5-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate?
methyl 5-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-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 5-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate is sourced from PubChem (CID 170906261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).