1-(3-acetylphenyl)-3,6-dihydro-2H-pyridine-4-carboxylic acid

C14H15NO3 — CID 117003209

IUPAC1-(3-acetylphenyl)-3,6-dihydro-2H-pyridine-4-carboxylic acid
SMILESCC(=O)c1cccc(N2CC=C(C(=O)O)CC2)c1
InChIInChI=1S/C14H15NO3/c1-10(16)12-3-2-4-13(9-12)15-7-5-11(6-8-15)14(17)18/h2-5,9H,6-8H2,1H3,(H,17,18)
InChIKeyUSGTWJKWNJBTAS-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.11
Rot. Bonds3

About 1-(3-acetylphenyl)-3,6-dihydro-2H-pyridine-4-carboxylic acid

1-(3-acetylphenyl)-3,6-dihydro-2H-pyridine-4-carboxylic acid (PubChem CID 117003209) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 1-(3-acetylphenyl)-3,6-dihydro-2H-pyridine-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-acetylphenyl)-3,6-dihydro-2H-pyridine-4-carboxylic acid
PubChem CID117003209
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name1-(3-acetylphenyl)-3,6-dihydro-2H-pyridine-4-carboxylic acid
SMILESCC(=O)c1cccc(N2CC=C(C(=O)O)CC2)c1
InChIInChI=1S/C14H15NO3/c1-10(16)12-3-2-4-13(9-12)15-7-5-11(6-8-15)14(17)18/h2-5,9H,6-8H2,1H3,(H,17,18)
InChIKeyUSGTWJKWNJBTAS-UHFFFAOYSA-N
XLogP2.11
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(3-acetylphenyl)-3,6-dihydro-2H-pyridine-4-carboxylic acid 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

1-[3-(3-fluoropyrrolidin-1-yl)phenyl]ethanone
CID 115025139
1-(3-acetylphenyl)pyrrolidine-2,5-dione;ethane
CID 145439444
1-[3-(3-propan-2-ylazetidin-1-yl)phenyl]ethanone
CID 79671280
1-[3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]ethanone
CID 84785308
1-[3-(3,4,5-trimethylpiperazin-1-yl)phenyl]ethanone
CID 76702888
1-[3-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]ethanone
CID 84793807
methyl 1-(3-acetylphenyl)pyrrolidine-3-carboxylate
CID 117028370
1-[3-(3-cyclopropyl-4-hydroxypyrrolidin-1-yl)phenyl]ethanone
CID 144853416
1-[3-chloro-5-[4-(3-chlorophenyl)piperazin-1-yl]phenyl]ethanone
CID 110453059
1-[3-[3-(hydroxymethyl)-3-(methylamino)piperidin-1-yl]phenyl]ethanone
CID 117012630
3-(2,5-dihydropyrrol-1-yl)benzamide
CID 90286995
1-(3-acetylphenyl)piperidine-3-carbonitrile
CID 117008107

Frequently Asked Questions

What is the IUPAC name of 1-(3-acetylphenyl)-3,6-dihydro-2H-pyridine-4-carboxylic acid?
The IUPAC name of 1-(3-acetylphenyl)-3,6-dihydro-2H-pyridine-4-carboxylic acid (CID 117003209) is 1-(3-acetylphenyl)-3,6-dihydro-2H-pyridine-4-carboxylic acid.
What is the SMILES notation for 1-(3-acetylphenyl)-3,6-dihydro-2H-pyridine-4-carboxylic acid?
The canonical SMILES for 1-(3-acetylphenyl)-3,6-dihydro-2H-pyridine-4-carboxylic acid is CC(=O)c1cccc(N2CC=C(C(=O)O)CC2)c1.
What is the InChIKey of 1-(3-acetylphenyl)-3,6-dihydro-2H-pyridine-4-carboxylic acid?
The InChIKey is USGTWJKWNJBTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-10(16)12-3-2-4-13(9-12)15-7-5-11(6-8-15)14(17)18/h2-5,9H,6-8H2,1H3,(H,17,18).
What are the key properties of 1-(3-acetylphenyl)-3,6-dihydro-2H-pyridine-4-carboxylic acid?
1-(3-acetylphenyl)-3,6-dihydro-2H-pyridine-4-carboxylic acid has a molecular weight of 245.28 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetylphenyl)-3,6-dihydro-2H-pyridine-4-carboxylic acid is sourced from PubChem (CID 117003209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).