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

C18H25NO3 — CID 82065311

IUPAC1-[4-(3,4-dimethylphenyl)-4-oxobutan-2-yl]piperidine-4-carboxylic acid
SMILESCc1ccc(C(=O)CC(C)N2CCC(C(=O)O)CC2)cc1C
InChIInChI=1S/C18H25NO3/c1-12-4-5-16(10-13(12)2)17(20)11-14(3)19-8-6-15(7-9-19)18(21)22/h4-5,10,14-15H,6-9,11H2,1-3H3,(H,21,22)
InChIKeyKGUXKNAHGLHODT-UHFFFAOYSA-N
MW303.40 g/mol
LogP3.06
Rot. Bonds5

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

1-[4-(3,4-dimethylphenyl)-4-oxobutan-2-yl]piperidine-4-carboxylic acid (PubChem CID 82065311) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is 1-[4-(3,4-dimethylphenyl)-4-oxobutan-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-(3,4-dimethylphenyl)-4-oxobutan-2-yl]piperidine-4-carboxylic acid
PubChem CID82065311
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name1-[4-(3,4-dimethylphenyl)-4-oxobutan-2-yl]piperidine-4-carboxylic acid
SMILESCc1ccc(C(=O)CC(C)N2CCC(C(=O)O)CC2)cc1C
InChIInChI=1S/C18H25NO3/c1-12-4-5-16(10-13(12)2)17(20)11-14(3)19-8-6-15(7-9-19)18(21)22/h4-5,10,14-15H,6-9,11H2,1-3H3,(H,21,22)
InChIKeyKGUXKNAHGLHODT-UHFFFAOYSA-N
XLogP3.06
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-oxo-4-phenylbutan-2-yl)piperidine-4-carboxylic acid
CID 82065309
1-[[(3,4-dimethylbenzoyl)amino]methyl]piperidine-4-carboxylic acid
CID 82163375
1-(1-phenylpropan-2-yl)piperidine-4-carboxylic acid
CID 65053936
1-butan-2-ylpiperidine-4-carboxylic acid
CID 43441619
1-[2-(3,4-dimethylbenzoyl)benzoyl]piperidine-4-carboxylic acid
CID 75428699
1-[1-(4-fluorophenyl)propan-2-yl]piperidine-4-carboxylic acid
CID 84751496
1-[2-chloro-2-(3,4-dimethylphenyl)ethyl]piperidine-4-carboxylic acid
CID 82214306
1-[1-(5-chloro-2-hydroxyphenyl)propan-2-yl]piperidine-4-carboxylic acid
CID 84751510
1-[1-oxo-1-(4-propan-2-ylphenyl)propan-2-yl]piperidine-4-carboxylic acid
CID 82026436
1-(3,4-dichlorophenyl)-3-piperazin-1-ylbutan-1-one
CID 82065298
1-[1-(4-methylsulfanylphenyl)propan-2-yl]piperidine-4-carboxylic acid
CID 84751499
cis-(1S,3R)-3-(3,4-dimethylbenzoyl)cyclohexane-1-carboxylic acid
CID 53471360

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dimethylphenyl)-4-oxobutan-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[4-(3,4-dimethylphenyl)-4-oxobutan-2-yl]piperidine-4-carboxylic acid (CID 82065311) is 1-[4-(3,4-dimethylphenyl)-4-oxobutan-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[4-(3,4-dimethylphenyl)-4-oxobutan-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-(3,4-dimethylphenyl)-4-oxobutan-2-yl]piperidine-4-carboxylic acid is Cc1ccc(C(=O)CC(C)N2CCC(C(=O)O)CC2)cc1C.
What is the InChIKey of 1-[4-(3,4-dimethylphenyl)-4-oxobutan-2-yl]piperidine-4-carboxylic acid?
The InChIKey is KGUXKNAHGLHODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-12-4-5-16(10-13(12)2)17(20)11-14(3)19-8-6-15(7-9-19)18(21)22/h4-5,10,14-15H,6-9,11H2,1-3H3,(H,21,22).
What are the key properties of 1-[4-(3,4-dimethylphenyl)-4-oxobutan-2-yl]piperidine-4-carboxylic acid?
1-[4-(3,4-dimethylphenyl)-4-oxobutan-2-yl]piperidine-4-carboxylic acid has a molecular weight of 303.40 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dimethylphenyl)-4-oxobutan-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 82065311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).