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

C13H19NO4 — CID 23631467

IUPACethyl 6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESCCOC(=O)/C=C/C1=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/b9-8+
InChIKeyFTTVHDWCSDQXCL-CMDGGOBGSA-N
MW253.30 g/mol
LogP2.24
Rot. Bonds4

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

ethyl 6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3,4-dihydro-2H-pyridine-1-carboxylate (PubChem CID 23631467) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is ethyl 6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3,4-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3,4-dihydro-2H-pyridine-1-carboxylate
PubChem CID23631467
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Nameethyl 6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESCCOC(=O)/C=C/C1=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/b9-8+
InChIKeyFTTVHDWCSDQXCL-CMDGGOBGSA-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'}

Analyze ethyl 6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3,4-dihydro-2H-pyridine-1-carboxylate with MolForge

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Related Compounds

ethyl (E)-5-(2-oxo-1-pyridinyl)pent-2-enoate
CID 10104916
ethyl (E)-7-(2-oxo-1-pyridinyl)hept-2-enoate
CID 10243793
ethyl (E)-8-(2-oxo-1-pyridinyl)oct-2-enoate
CID 10422867
ethyl (E)-3-(1-butyl-2-oxo-4-pyridinyl)prop-2-enoate
CID 20267141
(E)-3-(1-ethoxycarbonyl-3,4-dihydro-2H-pyridin-6-yl)prop-2-enoic acid
CID 23568791
ethyl 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 23631644
Ethyl beta-(N-n-butyl-2-oxo-4-pyridyl)acrylate
CID 53712334
3-(1-ethoxycarbonyl-3,4-dihydro-2H-pyridin-6-yl)prop-2-enoic acid
CID 74063443
ethyl 6-(3-ethoxy-3-oxoprop-1-enyl)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 74073217
ethyl 5-(3-ethoxy-3-oxoprop-1-enyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 74073318
ethyl (E)-3-(2-oxo-1-propyl-4-pyridinyl)prop-2-enoate
CID 122660631
Ethyl 3-(2-oxo-1-propyl-4-pyridinyl)prop-2-enoate
CID 123231987

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3,4-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of ethyl 6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3,4-dihydro-2H-pyridine-1-carboxylate (CID 23631467) is ethyl 6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3,4-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for ethyl 6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3,4-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for ethyl 6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3,4-dihydro-2H-pyridine-1-carboxylate is CCOC(=O)/C=C/C1=CCCCN1C(=O)OCC.
What is the InChIKey of ethyl 6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3,4-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is FTTVHDWCSDQXCL-CMDGGOBGSA-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/b9-8+.
What are the key properties of ethyl 6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3,4-dihydro-2H-pyridine-1-carboxylate?
ethyl 6-[(E)-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-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3,4-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 23631467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).