ethyl 3-(4-ethoxy-3-pyridinyl)-3-oxopropanoate

C12H15NO4 — CID 131852523

IUPACethyl 3-(4-ethoxy-3-pyridinyl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1cnccc1OCC
InChIInChI=1S/C12H15NO4/c1-3-16-11-5-6-13-8-9(11)10(14)7-12(15)17-4-2/h5-6,8H,3-4,7H2,1-2H3
InChIKeySBFAPXVHRYYOKR-UHFFFAOYSA-N
MW237.25 g/mol
LogP1.62
Rot. Bonds6

About ethyl 3-(4-ethoxy-3-pyridinyl)-3-oxopropanoate

ethyl 3-(4-ethoxy-3-pyridinyl)-3-oxopropanoate (PubChem CID 131852523) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is ethyl 3-(4-ethoxy-3-pyridinyl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(4-ethoxy-3-pyridinyl)-3-oxopropanoate
PubChem CID131852523
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Nameethyl 3-(4-ethoxy-3-pyridinyl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1cnccc1OCC
InChIInChI=1S/C12H15NO4/c1-3-16-11-5-6-13-8-9(11)10(14)7-12(15)17-4-2/h5-6,8H,3-4,7H2,1-2H3
InChIKeySBFAPXVHRYYOKR-UHFFFAOYSA-N
XLogP1.62
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-ethoxy-4-pyridinyl)ethanone
CID 83873268
ethyl 3-(6-chloro-4-methoxy-3-pyridinyl)-3-oxopropanoate
CID 88921815
ethane;ethyl 3-(2-chloro-3-pyridinyl)-3-oxopropanoate
CID 142186880
3-(2-ethoxyphenyl)-3-oxopropanamide
CID 76851157
2-amino-2-(3-ethoxy-4-pyridinyl)acetic acid
CID 83879712
ethane;4-ethoxy-3-methylpyridine
CID 177233068
ethyl 3-(5-chloro-2-methoxy-3-pyridinyl)-3-oxopropanoate
CID 170986768
[4-(2-ethoxy-2-oxoethyl)-3-pyridinyl] propanoate
CID 156905483
ethyl 3-oxo-4-pyridin-3-ylbutanoate
CID 62551209
ethyl 3-(3-ethoxy-4-fluorophenyl)-3-oxopropanoate
CID 90110270
4-[(2-ethoxyphenyl)methylamino]pyridine-3-carboxamide
CID 133468437
3-ethoxy-4-propoxypyridine
CID 90961233

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-ethoxy-3-pyridinyl)-3-oxopropanoate?
The IUPAC name of ethyl 3-(4-ethoxy-3-pyridinyl)-3-oxopropanoate (CID 131852523) is ethyl 3-(4-ethoxy-3-pyridinyl)-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(4-ethoxy-3-pyridinyl)-3-oxopropanoate?
The canonical SMILES for ethyl 3-(4-ethoxy-3-pyridinyl)-3-oxopropanoate is CCOC(=O)CC(=O)c1cnccc1OCC.
What is the InChIKey of ethyl 3-(4-ethoxy-3-pyridinyl)-3-oxopropanoate?
The InChIKey is SBFAPXVHRYYOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-3-16-11-5-6-13-8-9(11)10(14)7-12(15)17-4-2/h5-6,8H,3-4,7H2,1-2H3.
What are the key properties of ethyl 3-(4-ethoxy-3-pyridinyl)-3-oxopropanoate?
ethyl 3-(4-ethoxy-3-pyridinyl)-3-oxopropanoate has a molecular weight of 237.25 g/mol, XLogP of 1.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-ethoxy-3-pyridinyl)-3-oxopropanoate is sourced from PubChem (CID 131852523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).