2-[4-(4-methylphenyl)piperidin-1-yl]-2-oxoacetic acid

C14H17NO3 — CID 82130864

IUPAC2-[4-(4-methylphenyl)piperidin-1-yl]-2-oxoacetic acid
SMILESCc1ccc(C2CCN(C(=O)C(=O)O)CC2)cc1
InChIInChI=1S/C14H17NO3/c1-10-2-4-11(5-3-10)12-6-8-15(9-7-12)13(16)14(17)18/h2-5,12H,6-9H2,1H3,(H,17,18)
InChIKeyXPTKIWXQIPGNHS-UHFFFAOYSA-N
MW247.29 g/mol
LogP1.79
Rot. Bonds1

About 2-[4-(4-methylphenyl)piperidin-1-yl]-2-oxoacetic acid

2-[4-(4-methylphenyl)piperidin-1-yl]-2-oxoacetic acid (PubChem CID 82130864) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 2-[4-(4-methylphenyl)piperidin-1-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[4-(4-methylphenyl)piperidin-1-yl]-2-oxoacetic acid
PubChem CID82130864
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name2-[4-(4-methylphenyl)piperidin-1-yl]-2-oxoacetic acid
SMILESCc1ccc(C2CCN(C(=O)C(=O)O)CC2)cc1
InChIInChI=1S/C14H17NO3/c1-10-2-4-11(5-3-10)12-6-8-15(9-7-12)13(16)14(17)18/h2-5,12H,6-9H2,1H3,(H,17,18)
InChIKeyXPTKIWXQIPGNHS-UHFFFAOYSA-N
XLogP1.79
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-chlorophenyl)piperidin-1-yl]-2-oxoacetic acid
CID 82134062
2-[4-(4-methoxyphenyl)piperidin-1-yl]-2-oxoacetic acid
CID 82133438
1-cyclopropyl-4-methylbenzene;methanol
CID 143290478
tert-butyl 4-[4-(4-methylphenoxy)phenyl]piperidine-1-carboxylate
CID 90737093
2-[4-(4-methylphenyl)cyclohexyl]but-2-enoic acid
CID 67643112
4-(4-phenylphenyl)piperidine-1-carboxamide
CID 173092095
(2S)-1-[4-(4-hydroxyphenyl)piperidin-1-yl]-2-(4-methylphenoxy)propan-1-one
CID 94596120
1-cyclopropylsulfonyl-4-(4-methylphenyl)piperidine
CID 118297009
1-[4-(4-methylphenyl)piperidin-1-yl]-2-[(1R)-2-piperidin-1-ylcyclohexyl]ethanone
CID 163638608
4-[2-[[4-(4-methylphenyl)piperidine-1-carbonyl]amino]phenyl]piperazine-1-carboxylic acid
CID 174225020
1-cyclopropyl-4-methylbenzene;ethane;methane
CID 164862835
1-methyl-4-[4-[4-(4-methylphenyl)cyclohexyl]phenyl]benzene
CID 59265320

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylphenyl)piperidin-1-yl]-2-oxoacetic acid?
The IUPAC name of 2-[4-(4-methylphenyl)piperidin-1-yl]-2-oxoacetic acid (CID 82130864) is 2-[4-(4-methylphenyl)piperidin-1-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[4-(4-methylphenyl)piperidin-1-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[4-(4-methylphenyl)piperidin-1-yl]-2-oxoacetic acid is Cc1ccc(C2CCN(C(=O)C(=O)O)CC2)cc1.
What is the InChIKey of 2-[4-(4-methylphenyl)piperidin-1-yl]-2-oxoacetic acid?
The InChIKey is XPTKIWXQIPGNHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-10-2-4-11(5-3-10)12-6-8-15(9-7-12)13(16)14(17)18/h2-5,12H,6-9H2,1H3,(H,17,18).
What are the key properties of 2-[4-(4-methylphenyl)piperidin-1-yl]-2-oxoacetic acid?
2-[4-(4-methylphenyl)piperidin-1-yl]-2-oxoacetic acid has a molecular weight of 247.29 g/mol, XLogP of 1.79, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylphenyl)piperidin-1-yl]-2-oxoacetic acid is sourced from PubChem (CID 82130864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).