diethyl 3,6-dihydro-2H-pyridine-1,4-dicarboxylate

C11H17NO4 — CID 12549670

IUPACdiethyl 3,6-dihydro-2H-pyridine-1,4-dicarboxylate
SMILESCCOC(=O)C1=CCN(C(=O)OCC)CC1
InChIInChI=1S/C11H17NO4/c1-3-15-10(13)9-5-7-12(8-6-9)11(14)16-4-2/h5H,3-4,6-8H2,1-2H3
InChIKeyXKMYLRYRMPTNPE-UHFFFAOYSA-N
MW227.26 g/mol
LogP1.34
Rot. Bonds3

About diethyl 3,6-dihydro-2H-pyridine-1,4-dicarboxylate

diethyl 3,6-dihydro-2H-pyridine-1,4-dicarboxylate (PubChem CID 12549670) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is diethyl 3,6-dihydro-2H-pyridine-1,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 3,6-dihydro-2H-pyridine-1,4-dicarboxylate
PubChem CID12549670
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Namediethyl 3,6-dihydro-2H-pyridine-1,4-dicarboxylate
SMILESCCOC(=O)C1=CCN(C(=O)OCC)CC1
InChIInChI=1S/C11H17NO4/c1-3-15-10(13)9-5-7-12(8-6-9)11(14)16-4-2/h5H,3-4,6-8H2,1-2H3
InChIKeyXKMYLRYRMPTNPE-UHFFFAOYSA-N
XLogP1.34
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of diethyl 3,6-dihydro-2H-pyridine-1,4-dicarboxylate?
The IUPAC name of diethyl 3,6-dihydro-2H-pyridine-1,4-dicarboxylate (CID 12549670) is diethyl 3,6-dihydro-2H-pyridine-1,4-dicarboxylate.
What is the SMILES notation for diethyl 3,6-dihydro-2H-pyridine-1,4-dicarboxylate?
The canonical SMILES for diethyl 3,6-dihydro-2H-pyridine-1,4-dicarboxylate is CCOC(=O)C1=CCN(C(=O)OCC)CC1.
What is the InChIKey of diethyl 3,6-dihydro-2H-pyridine-1,4-dicarboxylate?
The InChIKey is XKMYLRYRMPTNPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4/c1-3-15-10(13)9-5-7-12(8-6-9)11(14)16-4-2/h5H,3-4,6-8H2,1-2H3.
What are the key properties of diethyl 3,6-dihydro-2H-pyridine-1,4-dicarboxylate?
diethyl 3,6-dihydro-2H-pyridine-1,4-dicarboxylate has a molecular weight of 227.26 g/mol, XLogP of 1.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3,6-dihydro-2H-pyridine-1,4-dicarboxylate is sourced from PubChem (CID 12549670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).