[3-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-4-methoxyphenyl]boronic acid

C17H19BN2O6 — CID 169390451

IUPAC[3-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-4-methoxyphenyl]boronic acid
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc(B(O)O)ccc1OC
InChIInChI=1S/C17H19BN2O6/c1-4-25-17(21)14-9(2)26-16(20)12(8-19)15(14)11-7-10(18(22)23)5-6-13(11)24-3/h5-7,15,22-23H,4,20H2,1-3H3
InChIKeyAKHPKOSIWADAGI-UHFFFAOYSA-N
MW358.16 g/mol
LogP0.02
Rot. Bonds5

About [3-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-4-methoxyphenyl]boronic acid

[3-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-4-methoxyphenyl]boronic acid (PubChem CID 169390451) has the molecular formula C17H19BN2O6 and a molecular weight of 358.16 g/mol. Its IUPAC name is [3-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-4-methoxyphenyl]boronic acid.

Molecular Properties

Compound Name[3-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-4-methoxyphenyl]boronic acid
PubChem CID169390451
Molecular FormulaC17H19BN2O6
Molecular Weight358.16 g/mol
Exact Mass358.13
IUPAC Name[3-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-4-methoxyphenyl]boronic acid
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc(B(O)O)ccc1OC
InChIInChI=1S/C17H19BN2O6/c1-4-25-17(21)14-9(2)26-16(20)12(8-19)15(14)11-7-10(18(22)23)5-6-13(11)24-3/h5-7,15,22-23H,4,20H2,1-3H3
InChIKeyAKHPKOSIWADAGI-UHFFFAOYSA-N
XLogP0.02
TPSA135.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.16
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [3-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-4-methoxyphenyl]boronic acid with MolForge

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Launch Full Analysis

Related Compounds

ethyl (4S)-6-amino-5-cyano-4-(2,4-dimethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 777256
methyl 6-amino-5-cyano-4-(2,5-dimethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 3240776
ethyl 6-amino-5-cyano-4-(2-hydroxy-5-methoxy-4-methylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169391104
ethyl 6-amino-4-(5-bromo-2-methoxyphenyl)-5-cyano-2-(methoxymethyl)-4H-pyran-3-carboxylate
CID 56693859
ethyl 6-amino-5-cyano-4-(4-methoxy-2-methylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169390462
ethyl 4-(2-acetamido-4,5-dimethoxyphenyl)-6-amino-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169391146
ethyl 6-amino-4-[3-(chloromethyl)-4-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169390498
ethyl 6-amino-5-cyano-4-(2-methoxy-4-morpholin-4-ylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 4238786
ethyl 6-amino-4-(2-bromo-5-methoxyphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169390349
ethyl (4R)-6-amino-5-cyano-2-ethyl-4-(4-methoxy-2,3-dimethylphenyl)-4H-pyran-3-carboxylate
CID 1099083
[3-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-5-ethoxyphenyl]boronic acid
CID 169391418
ethyl 6-amino-5-cyano-4-[2-(cyanomethoxy)-4-methoxyphenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169391456

Frequently Asked Questions

What is the IUPAC name of [3-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-4-methoxyphenyl]boronic acid?
The IUPAC name of [3-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-4-methoxyphenyl]boronic acid (CID 169390451) is [3-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-4-methoxyphenyl]boronic acid.
What is the SMILES notation for [3-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-4-methoxyphenyl]boronic acid?
The canonical SMILES for [3-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-4-methoxyphenyl]boronic acid is CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc(B(O)O)ccc1OC.
What is the InChIKey of [3-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-4-methoxyphenyl]boronic acid?
The InChIKey is AKHPKOSIWADAGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BN2O6/c1-4-25-17(21)14-9(2)26-16(20)12(8-19)15(14)11-7-10(18(22)23)5-6-13(11)24-3/h5-7,15,22-23H,4,20H2,1-3H3.
What are the key properties of [3-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-4-methoxyphenyl]boronic acid?
[3-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-4-methoxyphenyl]boronic acid has a molecular weight of 358.16 g/mol, XLogP of 0.02, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-4-methoxyphenyl]boronic acid is sourced from PubChem (CID 169390451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).