ethyl 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C13H19NO4 — CID 23631644

IUPACethyl 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCOC(=O)/C=C/C1=CCCN(C(=O)OCC)C1
InChIInChI=1S/C13H19NO4/c1-3-17-12(15)8-7-11-6-5-9-14(10-11)13(16)18-4-2/h6-8H,3-5,9-10H2,1-2H3/b8-7+
InChIKeyLRIDFIHRDIFRNM-BQYQJAHWSA-N
MW253.30 g/mol
LogP1.89
Rot. Bonds4

About ethyl 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate

ethyl 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 23631644) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is ethyl 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID23631644
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Nameethyl 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCOC(=O)/C=C/C1=CCCN(C(=O)OCC)C1
InChIInChI=1S/C13H19NO4/c1-3-17-12(15)8-7-11-6-5-9-14(10-11)13(16)18-4-2/h6-8H,3-5,9-10H2,1-2H3/b8-7+
InChIKeyLRIDFIHRDIFRNM-BQYQJAHWSA-N
XLogP1.89
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 ≤ 51.89
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 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of ethyl 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 23631644) is ethyl 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for ethyl 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for ethyl 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CCOC(=O)/C=C/C1=CCCN(C(=O)OCC)C1.
What is the InChIKey of ethyl 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is LRIDFIHRDIFRNM-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H19NO4/c1-3-17-12(15)8-7-11-6-5-9-14(10-11)13(16)18-4-2/h6-8H,3-5,9-10H2,1-2H3/b8-7+.
What are the key properties of ethyl 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
ethyl 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 253.30 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 23631644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).