tert-butyl 5-(1-ethoxy-2-methyl-1-oxohex-3-en-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

C19H31NO4 — CID 176943101

IUPACtert-butyl 5-(1-ethoxy-2-methyl-1-oxohex-3-en-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCC=C(C1=CCCN(C(=O)OC(C)(C)C)C1)C(C)C(=O)OCC
InChIInChI=1S/C19H31NO4/c1-7-10-16(14(3)17(21)23-8-2)15-11-9-12-20(13-15)18(22)24-19(4,5)6/h10-11,14H,7-9,12-13H2,1-6H3
InChIKeyLONCFLXTQGYFAW-UHFFFAOYSA-N
MW337.46 g/mol
LogP4.09
Rot. Bonds5

About tert-butyl 5-(1-ethoxy-2-methyl-1-oxohex-3-en-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 5-(1-ethoxy-2-methyl-1-oxohex-3-en-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 176943101) has the molecular formula C19H31NO4 and a molecular weight of 337.46 g/mol. Its IUPAC name is tert-butyl 5-(1-ethoxy-2-methyl-1-oxohex-3-en-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(1-ethoxy-2-methyl-1-oxohex-3-en-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID176943101
Molecular FormulaC19H31NO4
Molecular Weight337.46 g/mol
Exact Mass337.23
IUPAC Nametert-butyl 5-(1-ethoxy-2-methyl-1-oxohex-3-en-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCC=C(C1=CCCN(C(=O)OC(C)(C)C)C1)C(C)C(=O)OCC
InChIInChI=1S/C19H31NO4/c1-7-10-16(14(3)17(21)23-8-2)15-11-9-12-20(13-15)18(22)24-19(4,5)6/h10-11,14H,7-9,12-13H2,1-6H3
InChIKeyLONCFLXTQGYFAW-UHFFFAOYSA-N
XLogP4.09
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 5-(1-ethoxy-2-methyl-1-oxohex-3-en-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(1-ethoxy-2-methyl-1-oxohex-3-en-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-(1-ethoxy-2-methyl-1-oxohex-3-en-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 176943101) is tert-butyl 5-(1-ethoxy-2-methyl-1-oxohex-3-en-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(1-ethoxy-2-methyl-1-oxohex-3-en-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-(1-ethoxy-2-methyl-1-oxohex-3-en-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is CCC=C(C1=CCCN(C(=O)OC(C)(C)C)C1)C(C)C(=O)OCC.
What is the InChIKey of tert-butyl 5-(1-ethoxy-2-methyl-1-oxohex-3-en-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is LONCFLXTQGYFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO4/c1-7-10-16(14(3)17(21)23-8-2)15-11-9-12-20(13-15)18(22)24-19(4,5)6/h10-11,14H,7-9,12-13H2,1-6H3.
What are the key properties of tert-butyl 5-(1-ethoxy-2-methyl-1-oxohex-3-en-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 5-(1-ethoxy-2-methyl-1-oxohex-3-en-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 337.46 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(1-ethoxy-2-methyl-1-oxohex-3-en-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 176943101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).