3-O-ethyl 5-O-methyl 2-(acetyloxymethyl)-4,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C15H21NO6 — CID 139655399

IUPAC3-O-ethyl 5-O-methyl 2-(acetyloxymethyl)-4,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(COC(C)=O)NC(C)=C(C(=O)OC)C1C
InChIInChI=1S/C15H21NO6/c1-6-21-15(19)13-8(2)12(14(18)20-5)9(3)16-11(13)7-22-10(4)17/h8,16H,6-7H2,1-5H3
InChIKeyFVSYCPGWMBADAC-UHFFFAOYSA-N
MW311.33 g/mol
LogP1.05
Rot. Bonds5

About 3-O-ethyl 5-O-methyl 2-(acetyloxymethyl)-4,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

3-O-ethyl 5-O-methyl 2-(acetyloxymethyl)-4,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 139655399) has the molecular formula C15H21NO6 and a molecular weight of 311.33 g/mol. Its IUPAC name is 3-O-ethyl 5-O-methyl 2-(acetyloxymethyl)-4,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 5-O-methyl 2-(acetyloxymethyl)-4,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID139655399
Molecular FormulaC15H21NO6
Molecular Weight311.33 g/mol
Exact Mass311.14
IUPAC Name3-O-ethyl 5-O-methyl 2-(acetyloxymethyl)-4,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(COC(C)=O)NC(C)=C(C(=O)OC)C1C
InChIInChI=1S/C15H21NO6/c1-6-21-15(19)13-8(2)12(14(18)20-5)9(3)16-11(13)7-22-10(4)17/h8,16H,6-7H2,1-5H3
InChIKeyFVSYCPGWMBADAC-UHFFFAOYSA-N
XLogP1.05
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-(bromomethyl)-4,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 102226295
3-O-ethyl 5-O-methyl 2-(acetyloxymethyl)-4-(2-ethyl-3,5-difluorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 162497993
3-O-ethyl 5-O-(2-methylsulfanylethyl) 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 14743054
diethyl 2-(acetyloxymethyl)-4-(3-fluorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70590356
5-O-ethyl 3-O-methyl 4-(4-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 10246125
3-O-ethyl 5-O-methyl 2-(acetyloxymethyl)-4-[5-amino-4-(1-fluoroethyl)-3-pyridinyl]-6-(fluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 176631830
diethyl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate;ethyl benzoate
CID 91927684
5-O-ethyl 3-O-methyl (4R)-2,6-dimethyl-4-(5-methylfuran-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 679656
3-O-ethyl 5-O-methyl (4S)-2-(chloromethyl)-4-cyclohexyl-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 67787426
3-O-methyl 5-O-propan-2-yl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 150294238
2-(acetyloxymethyl)-4-[3,5-difluoro-2-(1-fluoroethyl)phenyl]-5-methoxycarbonyl-6-methyl-1,4-dihydropyridine-3-carboxylic acid
CID 175395102
3-O-ethyl 5-O-methyl 2-(acetyloxymethyl)-4-[2-(2,2-difluorocyclopropyl)-3-fluorophenyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;methyl (4S)-4-[2-[(1R)-2,2-difluorocyclopropyl]-3-fluorophenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methyl (4R)-4-[2-[(1R)-2,2-difluorocyclopropyl]-3-fluorophenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methyl (4S)-4-[2-[(1S)-2,2-difluorocyclopropyl]-3-fluorophenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methyl (4R)-4-[2-[(1S)-2,2-difluorocyclopropyl]-3-fluorophenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate
CID 163484060

Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 5-O-methyl 2-(acetyloxymethyl)-4,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-ethyl 5-O-methyl 2-(acetyloxymethyl)-4,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 139655399) is 3-O-ethyl 5-O-methyl 2-(acetyloxymethyl)-4,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 5-O-methyl 2-(acetyloxymethyl)-4,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-ethyl 5-O-methyl 2-(acetyloxymethyl)-4,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(COC(C)=O)NC(C)=C(C(=O)OC)C1C.
What is the InChIKey of 3-O-ethyl 5-O-methyl 2-(acetyloxymethyl)-4,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is FVSYCPGWMBADAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO6/c1-6-21-15(19)13-8(2)12(14(18)20-5)9(3)16-11(13)7-22-10(4)17/h8,16H,6-7H2,1-5H3.
What are the key properties of 3-O-ethyl 5-O-methyl 2-(acetyloxymethyl)-4,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
3-O-ethyl 5-O-methyl 2-(acetyloxymethyl)-4,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 311.33 g/mol, XLogP of 1.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 5-O-methyl 2-(acetyloxymethyl)-4,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 139655399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).