1-[1-(2,4-dimethylphenyl)-1-oxopropan-2-yl]piperidine-3-carboxylic acid

C17H23NO3 — CID 82026423

IUPAC1-[1-(2,4-dimethylphenyl)-1-oxopropan-2-yl]piperidine-3-carboxylic acid
SMILESCc1ccc(C(=O)C(C)N2CCCC(C(=O)O)C2)c(C)c1
InChIInChI=1S/C17H23NO3/c1-11-6-7-15(12(2)9-11)16(19)13(3)18-8-4-5-14(10-18)17(20)21/h6-7,9,13-14H,4-5,8,10H2,1-3H3,(H,20,21)
InChIKeyPXPDADUHLYGYRA-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.67
Rot. Bonds4

About 1-[1-(2,4-dimethylphenyl)-1-oxopropan-2-yl]piperidine-3-carboxylic acid

1-[1-(2,4-dimethylphenyl)-1-oxopropan-2-yl]piperidine-3-carboxylic acid (PubChem CID 82026423) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 1-[1-(2,4-dimethylphenyl)-1-oxopropan-2-yl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(2,4-dimethylphenyl)-1-oxopropan-2-yl]piperidine-3-carboxylic acid
PubChem CID82026423
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name1-[1-(2,4-dimethylphenyl)-1-oxopropan-2-yl]piperidine-3-carboxylic acid
SMILESCc1ccc(C(=O)C(C)N2CCCC(C(=O)O)C2)c(C)c1
InChIInChI=1S/C17H23NO3/c1-11-6-7-15(12(2)9-11)16(19)13(3)18-8-4-5-14(10-18)17(20)21/h6-7,9,13-14H,4-5,8,10H2,1-3H3,(H,20,21)
InChIKeyPXPDADUHLYGYRA-UHFFFAOYSA-N
XLogP2.67
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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

1-[1-(2-methoxy-5-methylphenyl)-1-oxopropan-2-yl]piperidine-3-carboxylic acid
CID 82026424
1-(2,4-dimethylphenyl)-2-pyrrolidin-1-ylpropan-1-one;hydrochloride
CID 171323393
1-(2,5-dimethylphenyl)-2-(3-hydroxypiperidin-1-yl)propan-1-one
CID 60680696
1-[(2,4-dimethylphenyl)-(4-fluorophenyl)methyl]piperidine-3-carboxylic acid
CID 3305516
1-(2,5-dimethylphenyl)-2-(3-methoxypiperidin-1-yl)propan-1-one
CID 102960650
1-[carboxy-(2-hydroxy-5-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 84748632
1-[(3-methylphenyl)-(4-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 3559410
1-[[4-(dimethylamino)phenyl]-(2,4-dimethylphenyl)methyl]piperidine-3-carboxylic acid
CID 3564402
1-[(4-chlorophenyl)-(2,5-dimethylphenyl)methyl]piperidine-3-carboxylic acid
CID 5032269
2-(3-hydroxypiperidin-1-yl)-1-(4-methylphenyl)propan-1-one
CID 62035237
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(2,5-dimethylphenyl)propan-1-one
CID 115560638
1-[(2,3-dichlorophenyl)-(2,5-dimethylphenyl)methyl]piperidine-3-carboxylic acid
CID 4303860

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-dimethylphenyl)-1-oxopropan-2-yl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[1-(2,4-dimethylphenyl)-1-oxopropan-2-yl]piperidine-3-carboxylic acid (CID 82026423) is 1-[1-(2,4-dimethylphenyl)-1-oxopropan-2-yl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(2,4-dimethylphenyl)-1-oxopropan-2-yl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(2,4-dimethylphenyl)-1-oxopropan-2-yl]piperidine-3-carboxylic acid is Cc1ccc(C(=O)C(C)N2CCCC(C(=O)O)C2)c(C)c1.
What is the InChIKey of 1-[1-(2,4-dimethylphenyl)-1-oxopropan-2-yl]piperidine-3-carboxylic acid?
The InChIKey is PXPDADUHLYGYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-11-6-7-15(12(2)9-11)16(19)13(3)18-8-4-5-14(10-18)17(20)21/h6-7,9,13-14H,4-5,8,10H2,1-3H3,(H,20,21).
What are the key properties of 1-[1-(2,4-dimethylphenyl)-1-oxopropan-2-yl]piperidine-3-carboxylic acid?
1-[1-(2,4-dimethylphenyl)-1-oxopropan-2-yl]piperidine-3-carboxylic acid has a molecular weight of 289.38 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-dimethylphenyl)-1-oxopropan-2-yl]piperidine-3-carboxylic acid is sourced from PubChem (CID 82026423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).