1-[3-(3,4-dimethylphenyl)propanoyl]piperidine-3-carboxylic acid

C17H23NO3 — CID 84613853

IUPAC1-[3-(3,4-dimethylphenyl)propanoyl]piperidine-3-carboxylic acid
SMILESCc1ccc(CCC(=O)N2CCCC(C(=O)O)C2)cc1C
InChIInChI=1S/C17H23NO3/c1-12-5-6-14(10-13(12)2)7-8-16(19)18-9-3-4-15(11-18)17(20)21/h5-6,10,15H,3-4,7-9,11H2,1-2H3,(H,20,21)
InChIKeyMROZTFKXDSFIMP-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.56
Rot. Bonds4

About 1-[3-(3,4-dimethylphenyl)propanoyl]piperidine-3-carboxylic acid

1-[3-(3,4-dimethylphenyl)propanoyl]piperidine-3-carboxylic acid (PubChem CID 84613853) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 1-[3-(3,4-dimethylphenyl)propanoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(3,4-dimethylphenyl)propanoyl]piperidine-3-carboxylic acid
PubChem CID84613853
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name1-[3-(3,4-dimethylphenyl)propanoyl]piperidine-3-carboxylic acid
SMILESCc1ccc(CCC(=O)N2CCCC(C(=O)O)C2)cc1C
InChIInChI=1S/C17H23NO3/c1-12-5-6-14(10-13(12)2)7-8-16(19)18-9-3-4-15(11-18)17(20)21/h5-6,10,15H,3-4,7-9,11H2,1-2H3,(H,20,21)
InChIKeyMROZTFKXDSFIMP-UHFFFAOYSA-N
XLogP2.56
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[3-(3,4-dimethylphenyl)propanoyl]piperidine-3-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

(3R)-1-[3-(4-methylphenyl)propanoyl]piperidine-3-carboxylic acid
CID 81118292
1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]piperidine-3-carboxylic acid
CID 126786883
(3R)-1-[3-(4-ethoxyphenyl)propanoyl]piperidine-3-carboxylic acid
CID 124576550
1-[3-(1H-indol-5-yl)propanoyl]piperidine-3-carboxylic acid
CID 120512524
(3R)-1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidine-3-carboxylic acid
CID 124576632
1-[3-[3-(methylcarbamoyl)phenyl]propanoyl]piperidine-3-carboxylic acid
CID 120512559
(3S)-1-[2-(3,4-dimethylphenoxy)acetyl]piperidine-3-carboxylic acid
CID 81120930
(3S)-1-(3-thiophen-3-ylpropanoyl)piperidine-3-carboxylic acid
CID 119173609
(3S)-1-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]piperidine-3-carboxylic acid
CID 119173608
1-[2-(4-chloro-3-methylphenyl)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 122014927
1-[3-(5-methylfuran-2-yl)propanoyl]piperidine-3-carboxylic acid
CID 119167644
1-[4-(3-carboxypiperidin-1-yl)-4-oxobutanoyl]piperidine-3-carboxylic acid
CID 57094658

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dimethylphenyl)propanoyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[3-(3,4-dimethylphenyl)propanoyl]piperidine-3-carboxylic acid (CID 84613853) is 1-[3-(3,4-dimethylphenyl)propanoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-(3,4-dimethylphenyl)propanoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[3-(3,4-dimethylphenyl)propanoyl]piperidine-3-carboxylic acid is Cc1ccc(CCC(=O)N2CCCC(C(=O)O)C2)cc1C.
What is the InChIKey of 1-[3-(3,4-dimethylphenyl)propanoyl]piperidine-3-carboxylic acid?
The InChIKey is MROZTFKXDSFIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-12-5-6-14(10-13(12)2)7-8-16(19)18-9-3-4-15(11-18)17(20)21/h5-6,10,15H,3-4,7-9,11H2,1-2H3,(H,20,21).
What are the key properties of 1-[3-(3,4-dimethylphenyl)propanoyl]piperidine-3-carboxylic acid?
1-[3-(3,4-dimethylphenyl)propanoyl]piperidine-3-carboxylic acid has a molecular weight of 289.38 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dimethylphenyl)propanoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 84613853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).