[3-[3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]phenyl]boronic acid

C17H20BNO6 — CID 56839786

IUPAC[3-[3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]phenyl]boronic acid
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(B(O)O)c1
InChIInChI=1S/C17H20BNO6/c1-9-13(16(20)24-3)15(14(10(2)19-9)17(21)25-4)11-6-5-7-12(8-11)18(22)23/h5-8,15,19,22-23H,1-4H3
InChIKeySERCQYIKDCEPLE-UHFFFAOYSA-N
MW345.16 g/mol
LogP-0.05
Rot. Bonds4

About [3-[3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]phenyl]boronic acid

[3-[3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]phenyl]boronic acid (PubChem CID 56839786) has the molecular formula C17H20BNO6 and a molecular weight of 345.16 g/mol. Its IUPAC name is [3-[3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]phenyl]boronic acid
PubChem CID56839786
Molecular FormulaC17H20BNO6
Molecular Weight345.16 g/mol
Exact Mass345.14
IUPAC Name[3-[3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]phenyl]boronic acid
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(B(O)O)c1
InChIInChI=1S/C17H20BNO6/c1-9-13(16(20)24-3)15(14(10(2)19-9)17(21)25-4)11-6-5-7-12(8-11)18(22)23/h5-8,15,19,22-23H,1-4H3
InChIKeySERCQYIKDCEPLE-UHFFFAOYSA-N
XLogP-0.05
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.16
LogP ≤ 5-0.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 4-(3-aminophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 11645365
dimethyl 2,6-dimethyl-4-(3-trimethylsilylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 15040763
4-(3-fluorophenyl)-5-methoxycarbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
CID 11722627
5-O-ethyl 3-O-methyl (4S)-4-(3-aminophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 86306634
5-O-ethyl 3-O-methyl 4-(3-aminophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 15270288
dimethyl 4-[3-(dimethylcarbamoyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 174645212
(4R)-5-methoxycarbonyl-2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3-carboxylic acid
CID 15004146
dimethyl 4-[3-[bis(trifluoromethyl)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 15209637
dimethyl 4-[3-[carbamoyl(sulfanyl)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 88647621
dimethyl 4-(3,4-difluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 59581798
dimethyl 4-(3,4-dimethoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;hydrate
CID 51056928
5-O-(2-methoxyethyl) 3-O-methyl 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 21364275

Frequently Asked Questions

What is the IUPAC name of [3-[3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]phenyl]boronic acid?
The IUPAC name of [3-[3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]phenyl]boronic acid (CID 56839786) is [3-[3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]phenyl]boronic acid.
What is the SMILES notation for [3-[3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]phenyl]boronic acid?
The canonical SMILES for [3-[3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]phenyl]boronic acid is COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(B(O)O)c1.
What is the InChIKey of [3-[3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]phenyl]boronic acid?
The InChIKey is SERCQYIKDCEPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BNO6/c1-9-13(16(20)24-3)15(14(10(2)19-9)17(21)25-4)11-6-5-7-12(8-11)18(22)23/h5-8,15,19,22-23H,1-4H3.
What are the key properties of [3-[3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]phenyl]boronic acid?
[3-[3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]phenyl]boronic acid has a molecular weight of 345.16 g/mol, XLogP of -0.05, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]phenyl]boronic acid is sourced from PubChem (CID 56839786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).