2-oxo-1-(2-pyridin-3-ylethyl)cyclohexane-1-carboxylic acid

C14H17NO3 — CID 103575024

IUPAC2-oxo-1-(2-pyridin-3-ylethyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(CCc2cccnc2)CCCCC1=O
InChIInChI=1S/C14H17NO3/c16-12-5-1-2-7-14(12,13(17)18)8-6-11-4-3-9-15-10-11/h3-4,9-10H,1-2,5-8H2,(H,17,18)
InChIKeyUJPFYYGOBNYXEA-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.23
Rot. Bonds4

About 2-oxo-1-(2-pyridin-3-ylethyl)cyclohexane-1-carboxylic acid

2-oxo-1-(2-pyridin-3-ylethyl)cyclohexane-1-carboxylic acid (PubChem CID 103575024) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 2-oxo-1-(2-pyridin-3-ylethyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-oxo-1-(2-pyridin-3-ylethyl)cyclohexane-1-carboxylic acid
PubChem CID103575024
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name2-oxo-1-(2-pyridin-3-ylethyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(CCc2cccnc2)CCCCC1=O
InChIInChI=1S/C14H17NO3/c16-12-5-1-2-7-14(12,13(17)18)8-6-11-4-3-9-15-10-11/h3-4,9-10H,1-2,5-8H2,(H,17,18)
InChIKeyUJPFYYGOBNYXEA-UHFFFAOYSA-N
XLogP2.23
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(2-pyridin-3-ylethyl)thiolane-2-carboxylic acid
CID 83174393
4-(2-pyridin-3-ylethyl)oxane-4-carboxylic acid
CID 79425505
(2R)-7-oxo-2-(pyridin-3-ylmethyl)azepane-2-carboxylic acid
CID 99727875
(2S)-7-oxo-2-(pyridin-3-ylmethyl)azepane-2-carboxylic acid
CID 99727874
2-(2-pyridin-3-ylethyl)-1,3-dihydroindene-2-carboxylic acid
CID 79429073
1-[(2,6-dichlorophenyl)methyl]-2-oxocyclohexane-1-carboxylic acid
CID 103574833
2-oxo-1-(quinolin-8-ylmethyl)cyclohexane-1-carboxylic acid
CID 103574856
2-methyl-3-(2-pyridin-3-ylethyl)oxolane-3-carboxylic acid
CID 114533869
1-(pyridin-3-ylmethylamino)cyclohexane-1-carboxylic acid;dihydrochloride
CID 53422261
3-pyridin-3-ylpropanoic acid;hydrochloride
CID 66648902
(3S)-1-propan-2-yl-3-(3-pyridin-3-ylpropyl)piperidine-3-carboxylic acid
CID 95804763
1-[[(2-pyridin-3-ylacetyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 115435809

Frequently Asked Questions

What is the IUPAC name of 2-oxo-1-(2-pyridin-3-ylethyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 2-oxo-1-(2-pyridin-3-ylethyl)cyclohexane-1-carboxylic acid (CID 103575024) is 2-oxo-1-(2-pyridin-3-ylethyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-oxo-1-(2-pyridin-3-ylethyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-oxo-1-(2-pyridin-3-ylethyl)cyclohexane-1-carboxylic acid is O=C(O)C1(CCc2cccnc2)CCCCC1=O.
What is the InChIKey of 2-oxo-1-(2-pyridin-3-ylethyl)cyclohexane-1-carboxylic acid?
The InChIKey is UJPFYYGOBNYXEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c16-12-5-1-2-7-14(12,13(17)18)8-6-11-4-3-9-15-10-11/h3-4,9-10H,1-2,5-8H2,(H,17,18).
What are the key properties of 2-oxo-1-(2-pyridin-3-ylethyl)cyclohexane-1-carboxylic acid?
2-oxo-1-(2-pyridin-3-ylethyl)cyclohexane-1-carboxylic acid has a molecular weight of 247.29 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-1-(2-pyridin-3-ylethyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 103575024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).