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

C18H21BN2O6 — CID 169391418

IUPAC[3-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-5-ethoxyphenyl]boronic acid
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc(OCC)cc(B(O)O)c1
InChIInChI=1S/C18H21BN2O6/c1-4-25-13-7-11(6-12(8-13)19(23)24)16-14(9-20)17(21)27-10(3)15(16)18(22)26-5-2/h6-8,16,23-24H,4-5,21H2,1-3H3
InChIKeyMBOZUMZMLHGLGX-UHFFFAOYSA-N
MW372.19 g/mol
LogP0.41
Rot. Bonds6

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

[3-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-5-ethoxyphenyl]boronic acid (PubChem CID 169391418) has the molecular formula C18H21BN2O6 and a molecular weight of 372.19 g/mol. Its IUPAC name is [3-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-5-ethoxyphenyl]boronic acid.

Molecular Properties

Compound Name[3-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-5-ethoxyphenyl]boronic acid
PubChem CID169391418
Molecular FormulaC18H21BN2O6
Molecular Weight372.19 g/mol
Exact Mass372.15
IUPAC Name[3-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-5-ethoxyphenyl]boronic acid
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc(OCC)cc(B(O)O)c1
InChIInChI=1S/C18H21BN2O6/c1-4-25-13-7-11(6-12(8-13)19(23)24)16-14(9-20)17(21)27-10(3)15(16)18(22)26-5-2/h6-8,16,23-24H,4-5,21H2,1-3H3
InChIKeyMBOZUMZMLHGLGX-UHFFFAOYSA-N
XLogP0.41
TPSA135.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.19
LogP ≤ 50.41
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)-5-ethoxyphenyl]boronic acid with MolForge

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Launch Full Analysis

Related Compounds

ethyl (4R)-6-amino-5-cyano-4-(3-methoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 914620
ethyl 6-amino-5-cyano-4-[3-fluoro-5-(trifluoromethoxy)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169391458
ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate;hydrate
CID 51056751
[3-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-4-methoxyphenyl]boronic acid
CID 169390451
ethyl 6-amino-5-cyano-4-(3-ethynyl-5-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169392445
ethyl 6-amino-4-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 3917986
ethyl (4R)-6-amino-4-(3-bromo-4,5-dimethoxyphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 1096082
ethyl (4S)-6-amino-5-cyano-2-methyl-4-(3-phenylmethoxyphenyl)-4H-pyran-3-carboxylate
CID 1035646
ethyl (4R)-6-amino-5-cyano-4-(3,4-difluorophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 702305
ethyl 6-amino-5-cyano-4-(3-hydroxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 5132156
ethyl 6-amino-5-cyano-2-methyl-4-[4-(N-phenylanilino)phenyl]-4H-pyran-3-carboxylate
CID 169390332
ethyl 6-amino-4-(3-bromophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 2831085

Frequently Asked Questions

What is the IUPAC name of [3-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-5-ethoxyphenyl]boronic acid?
The IUPAC name of [3-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-5-ethoxyphenyl]boronic acid (CID 169391418) is [3-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-5-ethoxyphenyl]boronic acid.
What is the SMILES notation for [3-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-5-ethoxyphenyl]boronic acid?
The canonical SMILES for [3-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-5-ethoxyphenyl]boronic acid is CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc(OCC)cc(B(O)O)c1.
What is the InChIKey of [3-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-5-ethoxyphenyl]boronic acid?
The InChIKey is MBOZUMZMLHGLGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BN2O6/c1-4-25-13-7-11(6-12(8-13)19(23)24)16-14(9-20)17(21)27-10(3)15(16)18(22)26-5-2/h6-8,16,23-24H,4-5,21H2,1-3H3.
What are the key properties of [3-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-5-ethoxyphenyl]boronic acid?
[3-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-5-ethoxyphenyl]boronic acid has a molecular weight of 372.19 g/mol, XLogP of 0.41, 6 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)-5-ethoxyphenyl]boronic acid is sourced from PubChem (CID 169391418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).