ethyl 2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-oxoacetate

C10H15NO3 — CID 114412285

IUPACethyl 2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)N1CC=C(C)CC1
InChIInChI=1S/C10H15NO3/c1-3-14-10(13)9(12)11-6-4-8(2)5-7-11/h4H,3,5-7H2,1-2H3
InChIKeyHQOGHYVESRNLMC-UHFFFAOYSA-N
MW197.23 g/mol
LogP0.73
Rot. Bonds1

About ethyl 2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-oxoacetate

ethyl 2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-oxoacetate (PubChem CID 114412285) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is ethyl 2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-oxoacetate
PubChem CID114412285
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Nameethyl 2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)N1CC=C(C)CC1
InChIInChI=1S/C10H15NO3/c1-3-14-10(13)9(12)11-6-4-8(2)5-7-11/h4H,3,5-7H2,1-2H3
InChIKeyHQOGHYVESRNLMC-UHFFFAOYSA-N
XLogP0.73
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-oxoacetate?
The IUPAC name of ethyl 2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-oxoacetate (CID 114412285) is ethyl 2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-oxoacetate is CCOC(=O)C(=O)N1CC=C(C)CC1.
What is the InChIKey of ethyl 2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-oxoacetate?
The InChIKey is HQOGHYVESRNLMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3/c1-3-14-10(13)9(12)11-6-4-8(2)5-7-11/h4H,3,5-7H2,1-2H3.
What are the key properties of ethyl 2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-oxoacetate?
ethyl 2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-oxoacetate has a molecular weight of 197.23 g/mol, XLogP of 0.73, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-oxoacetate is sourced from PubChem (CID 114412285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).