ethyl 1-acetyl-4,4-diethylpyridine-3-carboxylate

C14H21NO3 — CID 101480750

IUPACethyl 1-acetyl-4,4-diethylpyridine-3-carboxylate
SMILESCCOC(=O)C1=CN(C(C)=O)C=CC1(CC)CC
InChIInChI=1S/C14H21NO3/c1-5-14(6-2)8-9-15(11(4)16)10-12(14)13(17)18-7-3/h8-10H,5-7H2,1-4H3
InChIKeyODTMWJOYUKSPRJ-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.62
Rot. Bonds4

About ethyl 1-acetyl-4,4-diethylpyridine-3-carboxylate

ethyl 1-acetyl-4,4-diethylpyridine-3-carboxylate (PubChem CID 101480750) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is ethyl 1-acetyl-4,4-diethylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-acetyl-4,4-diethylpyridine-3-carboxylate
PubChem CID101480750
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Nameethyl 1-acetyl-4,4-diethylpyridine-3-carboxylate
SMILESCCOC(=O)C1=CN(C(C)=O)C=CC1(CC)CC
InChIInChI=1S/C14H21NO3/c1-5-14(6-2)8-9-15(11(4)16)10-12(14)13(17)18-7-3/h8-10H,5-7H2,1-4H3
InChIKeyODTMWJOYUKSPRJ-UHFFFAOYSA-N
XLogP2.62
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 1-acetyl-4,4-diethylpyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

diethyl benzene-1,2-dicarboxylate;1-phosphanylethanone
CID 174959063
ethyl 3,5-difluoro-4-methylsulfanylbenzoate
CID 164893632
tetraethyl 1,4-dihydropyrazine-2,3,5,6-tetracarboxylate
CID 154144676
ethyl 3-bromo-4,5-dihydroxybenzoate
CID 118096682
3-ethoxycarbonyl-1,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid
CID 139783356
ethyl 4-difluoroboranylbenzoate
CID 59157456
ethyl 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate
CID 156700542
ethyl 1-amino-5-formylpyrrole-2-carboxylate
CID 137367564
diethyl 4-(furan-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 46888082
ethyl 1-methyl-2-oxa-1-azaspiro[4.5]dec-3-ene-4-carboxylate
CID 14974575
ethyl 2-[2-(4-acetylpiperazin-1-yl)ethyl]benzoate
CID 54278341
barium(2+);2-ethoxycarbonylbenzoic acid;hydride
CID 174858684

Frequently Asked Questions

What is the IUPAC name of ethyl 1-acetyl-4,4-diethylpyridine-3-carboxylate?
The IUPAC name of ethyl 1-acetyl-4,4-diethylpyridine-3-carboxylate (CID 101480750) is ethyl 1-acetyl-4,4-diethylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 1-acetyl-4,4-diethylpyridine-3-carboxylate?
The canonical SMILES for ethyl 1-acetyl-4,4-diethylpyridine-3-carboxylate is CCOC(=O)C1=CN(C(C)=O)C=CC1(CC)CC.
What is the InChIKey of ethyl 1-acetyl-4,4-diethylpyridine-3-carboxylate?
The InChIKey is ODTMWJOYUKSPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-5-14(6-2)8-9-15(11(4)16)10-12(14)13(17)18-7-3/h8-10H,5-7H2,1-4H3.
What are the key properties of ethyl 1-acetyl-4,4-diethylpyridine-3-carboxylate?
ethyl 1-acetyl-4,4-diethylpyridine-3-carboxylate has a molecular weight of 251.33 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-acetyl-4,4-diethylpyridine-3-carboxylate is sourced from PubChem (CID 101480750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).