ethyl 2-(1-benzoyl-3,6-dihydro-2H-pyridin-4-yl)acetate

C16H19NO3 — CID 12674338

IUPACethyl 2-(1-benzoyl-3,6-dihydro-2H-pyridin-4-yl)acetate
SMILESCCOC(=O)CC1=CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C16H19NO3/c1-2-20-15(18)12-13-8-10-17(11-9-13)16(19)14-6-4-3-5-7-14/h3-8H,2,9-12H2,1H3
InChIKeyIXHCNOPWUKFKEW-UHFFFAOYSA-N
MW273.33 g/mol
LogP2.41
Rot. Bonds4

About ethyl 2-(1-benzoyl-3,6-dihydro-2H-pyridin-4-yl)acetate

ethyl 2-(1-benzoyl-3,6-dihydro-2H-pyridin-4-yl)acetate (PubChem CID 12674338) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is ethyl 2-(1-benzoyl-3,6-dihydro-2H-pyridin-4-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(1-benzoyl-3,6-dihydro-2H-pyridin-4-yl)acetate
PubChem CID12674338
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Nameethyl 2-(1-benzoyl-3,6-dihydro-2H-pyridin-4-yl)acetate
SMILESCCOC(=O)CC1=CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C16H19NO3/c1-2-20-15(18)12-13-8-10-17(11-9-13)16(19)14-6-4-3-5-7-14/h3-8H,2,9-12H2,1H3
InChIKeyIXHCNOPWUKFKEW-UHFFFAOYSA-N
XLogP2.41
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(2-ethoxy-2-oxoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 15565780
ethyl 2-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)acetate
CID 13349686
ethyl 4-benzoylpiperazine-1-carboxylate
CID 3273572
4-(3-ethoxy-3-oxopropyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 67133862
benzyl 4-(2-methoxy-2-oxoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 59555173
[2-(2-aminoethyl)phenyl]-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 114409665
4-(2-amino-3-ethoxy-3-oxopropyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 166757799
3-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)benzoic acid
CID 113352939
ethyl 4-benzoylpiperazine-2-carboxylate
CID 18412087
ethyl 2-phenylacetate
CID 7590
[3-(methoxymethyl)phenyl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 38168300
[4-(dimethylamino)phenyl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 38167889

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-benzoyl-3,6-dihydro-2H-pyridin-4-yl)acetate?
The IUPAC name of ethyl 2-(1-benzoyl-3,6-dihydro-2H-pyridin-4-yl)acetate (CID 12674338) is ethyl 2-(1-benzoyl-3,6-dihydro-2H-pyridin-4-yl)acetate.
What is the SMILES notation for ethyl 2-(1-benzoyl-3,6-dihydro-2H-pyridin-4-yl)acetate?
The canonical SMILES for ethyl 2-(1-benzoyl-3,6-dihydro-2H-pyridin-4-yl)acetate is CCOC(=O)CC1=CCN(C(=O)c2ccccc2)CC1.
What is the InChIKey of ethyl 2-(1-benzoyl-3,6-dihydro-2H-pyridin-4-yl)acetate?
The InChIKey is IXHCNOPWUKFKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-2-20-15(18)12-13-8-10-17(11-9-13)16(19)14-6-4-3-5-7-14/h3-8H,2,9-12H2,1H3.
What are the key properties of ethyl 2-(1-benzoyl-3,6-dihydro-2H-pyridin-4-yl)acetate?
ethyl 2-(1-benzoyl-3,6-dihydro-2H-pyridin-4-yl)acetate has a molecular weight of 273.33 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-benzoyl-3,6-dihydro-2H-pyridin-4-yl)acetate is sourced from PubChem (CID 12674338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).