ethyl 6-(3-ethoxy-3-oxoprop-1-enyl)-3,4-dihydro-2H-pyridine-1-carboxylate

C13H19NO4 — CID 74073217

IUPACethyl 6-(3-ethoxy-3-oxoprop-1-enyl)-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESCCOC(=O)C=CC1=CCCCN1C(=O)OCC
InChIInChI=1S/C13H19NO4/c1-3-17-12(15)9-8-11-7-5-6-10-14(11)13(16)18-4-2/h7-9H,3-6,10H2,1-2H3
InChIKeyFTTVHDWCSDQXCL-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.24
Rot. Bonds4

About ethyl 6-(3-ethoxy-3-oxoprop-1-enyl)-3,4-dihydro-2H-pyridine-1-carboxylate

ethyl 6-(3-ethoxy-3-oxoprop-1-enyl)-3,4-dihydro-2H-pyridine-1-carboxylate (PubChem CID 74073217) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is ethyl 6-(3-ethoxy-3-oxoprop-1-enyl)-3,4-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-(3-ethoxy-3-oxoprop-1-enyl)-3,4-dihydro-2H-pyridine-1-carboxylate
PubChem CID74073217
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Nameethyl 6-(3-ethoxy-3-oxoprop-1-enyl)-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESCCOC(=O)C=CC1=CCCCN1C(=O)OCC
InChIInChI=1S/C13H19NO4/c1-3-17-12(15)9-8-11-7-5-6-10-14(11)13(16)18-4-2/h7-9H,3-6,10H2,1-2H3
InChIKeyFTTVHDWCSDQXCL-UHFFFAOYSA-N
XLogP2.24
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(3-ethoxy-3-oxoprop-1-enyl)-3,4-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of ethyl 6-(3-ethoxy-3-oxoprop-1-enyl)-3,4-dihydro-2H-pyridine-1-carboxylate (CID 74073217) is ethyl 6-(3-ethoxy-3-oxoprop-1-enyl)-3,4-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for ethyl 6-(3-ethoxy-3-oxoprop-1-enyl)-3,4-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for ethyl 6-(3-ethoxy-3-oxoprop-1-enyl)-3,4-dihydro-2H-pyridine-1-carboxylate is CCOC(=O)C=CC1=CCCCN1C(=O)OCC.
What is the InChIKey of ethyl 6-(3-ethoxy-3-oxoprop-1-enyl)-3,4-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is FTTVHDWCSDQXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-3-17-12(15)9-8-11-7-5-6-10-14(11)13(16)18-4-2/h7-9H,3-6,10H2,1-2H3.
What are the key properties of ethyl 6-(3-ethoxy-3-oxoprop-1-enyl)-3,4-dihydro-2H-pyridine-1-carboxylate?
ethyl 6-(3-ethoxy-3-oxoprop-1-enyl)-3,4-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 253.30 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(3-ethoxy-3-oxoprop-1-enyl)-3,4-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 74073217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).