ethyl 4-acetyloxy-2,5-dimethyl-1,4-dihydropyridine-3-carboxylate

C12H17NO4 — CID 22890219

IUPACethyl 4-acetyloxy-2,5-dimethyl-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC=C(C)C1OC(C)=O
InChIInChI=1S/C12H17NO4/c1-5-16-12(15)10-8(3)13-6-7(2)11(10)17-9(4)14/h6,11,13H,5H2,1-4H3
InChIKeyZSNCLZVHJAYPMR-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.26
Rot. Bonds3

About ethyl 4-acetyloxy-2,5-dimethyl-1,4-dihydropyridine-3-carboxylate

ethyl 4-acetyloxy-2,5-dimethyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 22890219) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is ethyl 4-acetyloxy-2,5-dimethyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-acetyloxy-2,5-dimethyl-1,4-dihydropyridine-3-carboxylate
PubChem CID22890219
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Nameethyl 4-acetyloxy-2,5-dimethyl-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC=C(C)C1OC(C)=O
InChIInChI=1S/C12H17NO4/c1-5-16-12(15)10-8(3)13-6-7(2)11(10)17-9(4)14/h6,11,13H,5H2,1-4H3
InChIKeyZSNCLZVHJAYPMR-UHFFFAOYSA-N
XLogP1.26
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-ethyl-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 10262065
5-O-ethyl 3-O-methyl (4R)-4-cyclobutyl-2-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 22857133
ethyl 1-bromopyrazole-4-carboxylate
CID 139403370
ethyl 5-(3-hydroxyazetidin-1-yl)-1,3-thiazole-4-carboxylate
CID 175729291
ethyl 5-methyl-4-oxo-3,7a-dihydrocyclopenta[d]pyrimidine-6-carboxylate
CID 58763536
CID 135044119
CID 135044119
diethyl 4-(furan-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 46888082
CID 57408830
CID 57408830
ethyl 4-ethoxy-6-methyl-1,2,3,4-tetrahydropyridine-5-carboxylate
CID 45094311
diethyl 4-(4-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 619963
ethyl 2,3-dihydro-1,3-oxazole-5-carboxylate
CID 167441469
tetraethyl 1,4-dihydropyrazine-2,3,5,6-tetracarboxylate
CID 154144676

Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetyloxy-2,5-dimethyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of ethyl 4-acetyloxy-2,5-dimethyl-1,4-dihydropyridine-3-carboxylate (CID 22890219) is ethyl 4-acetyloxy-2,5-dimethyl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-acetyloxy-2,5-dimethyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for ethyl 4-acetyloxy-2,5-dimethyl-1,4-dihydropyridine-3-carboxylate is CCOC(=O)C1=C(C)NC=C(C)C1OC(C)=O.
What is the InChIKey of ethyl 4-acetyloxy-2,5-dimethyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is ZSNCLZVHJAYPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-5-16-12(15)10-8(3)13-6-7(2)11(10)17-9(4)14/h6,11,13H,5H2,1-4H3.
What are the key properties of ethyl 4-acetyloxy-2,5-dimethyl-1,4-dihydropyridine-3-carboxylate?
ethyl 4-acetyloxy-2,5-dimethyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 239.27 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-acetyloxy-2,5-dimethyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 22890219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).