3-[4-(2,4-dimethylbenzoyl)piperidin-1-yl]propanoic acid

C17H23NO3 — CID 136526221

IUPAC3-[4-(2,4-dimethylbenzoyl)piperidin-1-yl]propanoic acid
SMILESCc1ccc(C(=O)C2CCN(CCC(=O)O)CC2)c(C)c1
InChIInChI=1S/C17H23NO3/c1-12-3-4-15(13(2)11-12)17(21)14-5-8-18(9-6-14)10-7-16(19)20/h3-4,11,14H,5-10H2,1-2H3,(H,19,20)
InChIKeyPDFZJAWOSGXTQL-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.67
Rot. Bonds5

About 3-[4-(2,4-dimethylbenzoyl)piperidin-1-yl]propanoic acid

3-[4-(2,4-dimethylbenzoyl)piperidin-1-yl]propanoic acid (PubChem CID 136526221) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 3-[4-(2,4-dimethylbenzoyl)piperidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(2,4-dimethylbenzoyl)piperidin-1-yl]propanoic acid
PubChem CID136526221
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name3-[4-(2,4-dimethylbenzoyl)piperidin-1-yl]propanoic acid
SMILESCc1ccc(C(=O)C2CCN(CCC(=O)O)CC2)c(C)c1
InChIInChI=1S/C17H23NO3/c1-12-3-4-15(13(2)11-12)17(21)14-5-8-18(9-6-14)10-7-16(19)20/h3-4,11,14H,5-10H2,1-2H3,(H,19,20)
InChIKeyPDFZJAWOSGXTQL-UHFFFAOYSA-N
XLogP2.67
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(2,4-dimethylbenzoyl)piperidin-1-yl]acetic acid
CID 166208496
1-[4-(2,4-dimethylbenzoyl)piperidin-1-yl]ethanone
CID 82121250
cyclopentyl-(2,4-dimethylphenyl)methanone
CID 24724166
cyclobutyl-(2,4-dimethylphenyl)methanone
CID 24724130
3-[4-(N-acetyl-2,4-dimethylanilino)piperidin-1-yl]propanoic acid
CID 140969557
[1-(benzenesulfonyl)piperidin-4-yl]-(2,4-dimethylphenyl)methanone
CID 34162008
1-[2-(2,5-dimethylphenyl)ethyl]piperidine-4-carboxylic acid
CID 82485246
(2,4-dimethylphenyl)-[1-[(2S)-2-hydroxy-3-pyrazol-1-ylpropyl]piperidin-4-yl]methanone
CID 94788001
3-[4-(2,4,6-trimethylphenyl)piperazin-1-yl]propanoic acid
CID 4741828
(3-aminocyclobutyl)-(2,4-dimethylphenyl)methanone
CID 116917672
1-[3-(2,4-dimethylphenyl)-3-oxopropyl]piperidin-4-one
CID 82484142
1-(2,4-dimethylphenyl)-3-piperazin-1-ylpropan-1-one
CID 82064821

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,4-dimethylbenzoyl)piperidin-1-yl]propanoic acid?
The IUPAC name of 3-[4-(2,4-dimethylbenzoyl)piperidin-1-yl]propanoic acid (CID 136526221) is 3-[4-(2,4-dimethylbenzoyl)piperidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(2,4-dimethylbenzoyl)piperidin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(2,4-dimethylbenzoyl)piperidin-1-yl]propanoic acid is Cc1ccc(C(=O)C2CCN(CCC(=O)O)CC2)c(C)c1.
What is the InChIKey of 3-[4-(2,4-dimethylbenzoyl)piperidin-1-yl]propanoic acid?
The InChIKey is PDFZJAWOSGXTQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-12-3-4-15(13(2)11-12)17(21)14-5-8-18(9-6-14)10-7-16(19)20/h3-4,11,14H,5-10H2,1-2H3,(H,19,20).
What are the key properties of 3-[4-(2,4-dimethylbenzoyl)piperidin-1-yl]propanoic acid?
3-[4-(2,4-dimethylbenzoyl)piperidin-1-yl]propanoic acid has a molecular weight of 289.38 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,4-dimethylbenzoyl)piperidin-1-yl]propanoic acid is sourced from PubChem (CID 136526221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).