ethyl 2-oxo-5-pyridin-4-ylcyclohexane-1-carboxylate

C14H17NO3 — CID 10198794

IUPACethyl 2-oxo-5-pyridin-4-ylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1CC(c2ccncc2)CCC1=O
InChIInChI=1S/C14H17NO3/c1-2-18-14(17)12-9-11(3-4-13(12)16)10-5-7-15-8-6-10/h5-8,11-12H,2-4,9H2,1H3
InChIKeyFJSQERHFNRBUEI-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.10
Rot. Bonds3

About ethyl 2-oxo-5-pyridin-4-ylcyclohexane-1-carboxylate

ethyl 2-oxo-5-pyridin-4-ylcyclohexane-1-carboxylate (PubChem CID 10198794) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is ethyl 2-oxo-5-pyridin-4-ylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-oxo-5-pyridin-4-ylcyclohexane-1-carboxylate
PubChem CID10198794
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Nameethyl 2-oxo-5-pyridin-4-ylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1CC(c2ccncc2)CCC1=O
InChIInChI=1S/C14H17NO3/c1-2-18-14(17)12-9-11(3-4-13(12)16)10-5-7-15-8-6-10/h5-8,11-12H,2-4,9H2,1H3
InChIKeyFJSQERHFNRBUEI-UHFFFAOYSA-N
XLogP2.10
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-5-pyridin-4-ylcyclohexane-1-carboxylate?
The IUPAC name of ethyl 2-oxo-5-pyridin-4-ylcyclohexane-1-carboxylate (CID 10198794) is ethyl 2-oxo-5-pyridin-4-ylcyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 2-oxo-5-pyridin-4-ylcyclohexane-1-carboxylate?
The canonical SMILES for ethyl 2-oxo-5-pyridin-4-ylcyclohexane-1-carboxylate is CCOC(=O)C1CC(c2ccncc2)CCC1=O.
What is the InChIKey of ethyl 2-oxo-5-pyridin-4-ylcyclohexane-1-carboxylate?
The InChIKey is FJSQERHFNRBUEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-2-18-14(17)12-9-11(3-4-13(12)16)10-5-7-15-8-6-10/h5-8,11-12H,2-4,9H2,1H3.
What are the key properties of ethyl 2-oxo-5-pyridin-4-ylcyclohexane-1-carboxylate?
ethyl 2-oxo-5-pyridin-4-ylcyclohexane-1-carboxylate has a molecular weight of 247.29 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-5-pyridin-4-ylcyclohexane-1-carboxylate is sourced from PubChem (CID 10198794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).