2-[4-(3-methylphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclobutane-1-carboxylic acid

C18H21NO3 — CID 120977486

IUPAC2-[4-(3-methylphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclobutane-1-carboxylic acid
SMILESCc1cccc(C2=CCN(C(=O)C3CCC3C(=O)O)CC2)c1
InChIInChI=1S/C18H21NO3/c1-12-3-2-4-14(11-12)13-7-9-19(10-8-13)17(20)15-5-6-16(15)18(21)22/h2-4,7,11,15-16H,5-6,8-10H2,1H3,(H,21,22)
InChIKeyWWDZMBURBNELBN-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.72
Rot. Bonds3

About 2-[4-(3-methylphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclobutane-1-carboxylic acid

2-[4-(3-methylphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclobutane-1-carboxylic acid (PubChem CID 120977486) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is 2-[4-(3-methylphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2-[4-(3-methylphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclobutane-1-carboxylic acid
PubChem CID120977486
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name2-[4-(3-methylphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclobutane-1-carboxylic acid
SMILESCc1cccc(C2=CCN(C(=O)C3CCC3C(=O)O)CC2)c1
InChIInChI=1S/C18H21NO3/c1-12-3-2-4-14(11-12)13-7-9-19(10-8-13)17(20)15-5-6-16(15)18(21)22/h2-4,7,11,15-16H,5-6,8-10H2,1H3,(H,21,22)
InChIKeyWWDZMBURBNELBN-UHFFFAOYSA-N
XLogP2.72
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-(3,5-dimethylphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 120977628
2-[4-(3,5-dimethylphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 120699144
1-[4-(3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 154320676
2-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclobutane-1-carboxylic acid
CID 120976930
(2,2-dioxo-2λ6-thiaspiro[3.3]heptan-6-yl)-[4-(3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 146103752
2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 120690598
[4-(3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone
CID 122138551
2-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohexane-1-carboxylic acid
CID 114408103
(3-aminocyclopentyl)-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone;ethane
CID 143163887
trans-(1S,2S)-N-hydroxy-2-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-5-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
CID 86598266
4-(3-methylsulfanylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 22397819
6-[4-(3-propan-2-ylphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxylic acid
CID 142757368

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methylphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 2-[4-(3-methylphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclobutane-1-carboxylic acid (CID 120977486) is 2-[4-(3-methylphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 2-[4-(3-methylphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 2-[4-(3-methylphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclobutane-1-carboxylic acid is Cc1cccc(C2=CCN(C(=O)C3CCC3C(=O)O)CC2)c1.
What is the InChIKey of 2-[4-(3-methylphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclobutane-1-carboxylic acid?
The InChIKey is WWDZMBURBNELBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3/c1-12-3-2-4-14(11-12)13-7-9-19(10-8-13)17(20)15-5-6-16(15)18(21)22/h2-4,7,11,15-16H,5-6,8-10H2,1H3,(H,21,22).
What are the key properties of 2-[4-(3-methylphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclobutane-1-carboxylic acid?
2-[4-(3-methylphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclobutane-1-carboxylic acid has a molecular weight of 299.37 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methylphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 120977486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).