2-[3-(1-methylpiperidin-4-yl)phenyl]-2-oxoacetic acid

C14H17NO3 — CID 117370492

IUPAC2-[3-(1-methylpiperidin-4-yl)phenyl]-2-oxoacetic acid
SMILESCN1CCC(c2cccc(C(=O)C(=O)O)c2)CC1
InChIInChI=1S/C14H17NO3/c1-15-7-5-10(6-8-15)11-3-2-4-12(9-11)13(16)14(17)18/h2-4,9-10H,5-8H2,1H3,(H,17,18)
InChIKeyTYOZOIXDJOHIQQ-UHFFFAOYSA-N
MW247.29 g/mol
LogP1.76
Rot. Bonds3

About 2-[3-(1-methylpiperidin-4-yl)phenyl]-2-oxoacetic acid

2-[3-(1-methylpiperidin-4-yl)phenyl]-2-oxoacetic acid (PubChem CID 117370492) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 2-[3-(1-methylpiperidin-4-yl)phenyl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[3-(1-methylpiperidin-4-yl)phenyl]-2-oxoacetic acid
PubChem CID117370492
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name2-[3-(1-methylpiperidin-4-yl)phenyl]-2-oxoacetic acid
SMILESCN1CCC(c2cccc(C(=O)C(=O)O)c2)CC1
InChIInChI=1S/C14H17NO3/c1-15-7-5-10(6-8-15)11-3-2-4-12(9-11)13(16)14(17)18/h2-4,9-10H,5-8H2,1H3,(H,17,18)
InChIKeyTYOZOIXDJOHIQQ-UHFFFAOYSA-N
XLogP1.76
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(1-methylpiperidin-4-yl)benzoate
CID 116988913
2-amino-2-[3-(1-methylpiperidin-4-yl)phenyl]acetic acid
CID 117374139
2-oxo-2-[3-(oxolan-3-yl)phenyl]acetic acid
CID 117313843
1-methyl-3-[3-(1-phenylethenyl)phenyl]pyrrolidine
CID 66742877
2-methyl-3-[3-(1-methylpiperidin-4-yl)phenyl]propanoic acid
CID 117408077
4-[3-(azetidin-3-yl)phenyl]-1-methylpiperidine
CID 116988876
4-(1-methylazepan-4-yl)benzoic acid
CID 83841215
3-[(3S)-1-methylpiperidin-3-yl]benzamide
CID 22856989
1-methyl-3-phenylpyrrolidine;oxalic acid
CID 46907274
3-[1-(4-methylpiperazin-1-yl)sulfonylpiperidin-3-yl]benzoic acid
CID 72918439
3-cyclopropyl-3-[3-(1-methylazepan-4-yl)phenyl]propanoic acid
CID 117485723
1-methyl-4-[3-(trifluoromethyl)phenyl]piperidine
CID 18722963

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-methylpiperidin-4-yl)phenyl]-2-oxoacetic acid?
The IUPAC name of 2-[3-(1-methylpiperidin-4-yl)phenyl]-2-oxoacetic acid (CID 117370492) is 2-[3-(1-methylpiperidin-4-yl)phenyl]-2-oxoacetic acid.
What is the SMILES notation for 2-[3-(1-methylpiperidin-4-yl)phenyl]-2-oxoacetic acid?
The canonical SMILES for 2-[3-(1-methylpiperidin-4-yl)phenyl]-2-oxoacetic acid is CN1CCC(c2cccc(C(=O)C(=O)O)c2)CC1.
What is the InChIKey of 2-[3-(1-methylpiperidin-4-yl)phenyl]-2-oxoacetic acid?
The InChIKey is TYOZOIXDJOHIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-15-7-5-10(6-8-15)11-3-2-4-12(9-11)13(16)14(17)18/h2-4,9-10H,5-8H2,1H3,(H,17,18).
What are the key properties of 2-[3-(1-methylpiperidin-4-yl)phenyl]-2-oxoacetic acid?
2-[3-(1-methylpiperidin-4-yl)phenyl]-2-oxoacetic acid has a molecular weight of 247.29 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-methylpiperidin-4-yl)phenyl]-2-oxoacetic acid is sourced from PubChem (CID 117370492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).