5-ethoxycarbonyl-2,6-dimethyl-4-propyl-1,4-dihydropyridine-3-carboxylic acid

C14H21NO4 — CID 23220426

IUPAC5-ethoxycarbonyl-2,6-dimethyl-4-propyl-1,4-dihydropyridine-3-carboxylic acid
SMILESCCCC1C(C(=O)O)=C(C)NC(C)=C1C(=O)OCC
InChIInChI=1S/C14H21NO4/c1-5-7-10-11(13(16)17)8(3)15-9(4)12(10)14(18)19-6-2/h10,15H,5-7H2,1-4H3,(H,16,17)
InChIKeyYCSQNMPGNHOMBJ-UHFFFAOYSA-N
MW267.32 g/mol
LogP2.20
Rot. Bonds5

About 5-ethoxycarbonyl-2,6-dimethyl-4-propyl-1,4-dihydropyridine-3-carboxylic acid

5-ethoxycarbonyl-2,6-dimethyl-4-propyl-1,4-dihydropyridine-3-carboxylic acid (PubChem CID 23220426) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is 5-ethoxycarbonyl-2,6-dimethyl-4-propyl-1,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-ethoxycarbonyl-2,6-dimethyl-4-propyl-1,4-dihydropyridine-3-carboxylic acid
PubChem CID23220426
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name5-ethoxycarbonyl-2,6-dimethyl-4-propyl-1,4-dihydropyridine-3-carboxylic acid
SMILESCCCC1C(C(=O)O)=C(C)NC(C)=C1C(=O)OCC
InChIInChI=1S/C14H21NO4/c1-5-7-10-11(13(16)17)8(3)15-9(4)12(10)14(18)19-6-2/h10,15H,5-7H2,1-4H3,(H,16,17)
InChIKeyYCSQNMPGNHOMBJ-UHFFFAOYSA-N
XLogP2.20
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

diethyl 2,6-dimethyl-4-(2-phenylethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 3457513
diethyl 2,6-dimethyl-4-(2-methylpropyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 90371743
4-hexyl-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 67652768
tetraethyl 1,4-dihydropyrazine-2,3,5,6-tetracarboxylate
CID 154144676
ethyl 4-butyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 11128419
ethyl 5-ethyl-2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3-carboxylate
CID 170528717
ethyl 2-methoxy-6-methyl-4-propyl-1,4-dihydropyrimidine-5-carboxylate
CID 15306519
ethyl 6-methyl-4-octyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 102498027
ethyl (4R)-4-heptyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92905967
ethyl (4R)-6-methyl-2-oxo-4-undecyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 98131682
diethyl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate;ethyl benzoate
CID 91927684
ethyl 6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2737412

Frequently Asked Questions

What is the IUPAC name of 5-ethoxycarbonyl-2,6-dimethyl-4-propyl-1,4-dihydropyridine-3-carboxylic acid?
The IUPAC name of 5-ethoxycarbonyl-2,6-dimethyl-4-propyl-1,4-dihydropyridine-3-carboxylic acid (CID 23220426) is 5-ethoxycarbonyl-2,6-dimethyl-4-propyl-1,4-dihydropyridine-3-carboxylic acid.
What is the SMILES notation for 5-ethoxycarbonyl-2,6-dimethyl-4-propyl-1,4-dihydropyridine-3-carboxylic acid?
The canonical SMILES for 5-ethoxycarbonyl-2,6-dimethyl-4-propyl-1,4-dihydropyridine-3-carboxylic acid is CCCC1C(C(=O)O)=C(C)NC(C)=C1C(=O)OCC.
What is the InChIKey of 5-ethoxycarbonyl-2,6-dimethyl-4-propyl-1,4-dihydropyridine-3-carboxylic acid?
The InChIKey is YCSQNMPGNHOMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-5-7-10-11(13(16)17)8(3)15-9(4)12(10)14(18)19-6-2/h10,15H,5-7H2,1-4H3,(H,16,17).
What are the key properties of 5-ethoxycarbonyl-2,6-dimethyl-4-propyl-1,4-dihydropyridine-3-carboxylic acid?
5-ethoxycarbonyl-2,6-dimethyl-4-propyl-1,4-dihydropyridine-3-carboxylic acid has a molecular weight of 267.32 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxycarbonyl-2,6-dimethyl-4-propyl-1,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 23220426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).