4-O-methyl 1-O-prop-2-enyl (2R)-2-ethyl-3,6-dihydro-2H-pyridine-1,4-dicarboxylate

C13H19NO4 — CID 11459441

IUPAC4-O-methyl 1-O-prop-2-enyl (2R)-2-ethyl-3,6-dihydro-2H-pyridine-1,4-dicarboxylate
SMILESC=CCOC(=O)N1CC=C(C(=O)OC)C[C@H]1CC
InChIInChI=1S/C13H19NO4/c1-4-8-18-13(16)14-7-6-10(12(15)17-3)9-11(14)5-2/h4,6,11H,1,5,7-9H2,2-3H3/t11-/m1/s1
InChIKeyPJQPHQLIOSLTNE-LLVKDONJSA-N
MW253.30 g/mol
LogP1.89
Rot. Bonds4

About 4-O-methyl 1-O-prop-2-enyl (2R)-2-ethyl-3,6-dihydro-2H-pyridine-1,4-dicarboxylate

4-O-methyl 1-O-prop-2-enyl (2R)-2-ethyl-3,6-dihydro-2H-pyridine-1,4-dicarboxylate (PubChem CID 11459441) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 4-O-methyl 1-O-prop-2-enyl (2R)-2-ethyl-3,6-dihydro-2H-pyridine-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-methyl 1-O-prop-2-enyl (2R)-2-ethyl-3,6-dihydro-2H-pyridine-1,4-dicarboxylate
PubChem CID11459441
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name4-O-methyl 1-O-prop-2-enyl (2R)-2-ethyl-3,6-dihydro-2H-pyridine-1,4-dicarboxylate
SMILESC=CCOC(=O)N1CC=C(C(=O)OC)C[C@H]1CC
InChIInChI=1S/C13H19NO4/c1-4-8-18-13(16)14-7-6-10(12(15)17-3)9-11(14)5-2/h4,6,11H,1,5,7-9H2,2-3H3/t11-/m1/s1
InChIKeyPJQPHQLIOSLTNE-LLVKDONJSA-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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-O-methyl 1-O-prop-2-enyl (2R)-2-ethyl-3,6-dihydro-2H-pyridine-1,4-dicarboxylate?
The IUPAC name of 4-O-methyl 1-O-prop-2-enyl (2R)-2-ethyl-3,6-dihydro-2H-pyridine-1,4-dicarboxylate (CID 11459441) is 4-O-methyl 1-O-prop-2-enyl (2R)-2-ethyl-3,6-dihydro-2H-pyridine-1,4-dicarboxylate.
What is the SMILES notation for 4-O-methyl 1-O-prop-2-enyl (2R)-2-ethyl-3,6-dihydro-2H-pyridine-1,4-dicarboxylate?
The canonical SMILES for 4-O-methyl 1-O-prop-2-enyl (2R)-2-ethyl-3,6-dihydro-2H-pyridine-1,4-dicarboxylate is C=CCOC(=O)N1CC=C(C(=O)OC)C[C@H]1CC.
What is the InChIKey of 4-O-methyl 1-O-prop-2-enyl (2R)-2-ethyl-3,6-dihydro-2H-pyridine-1,4-dicarboxylate?
The InChIKey is PJQPHQLIOSLTNE-LLVKDONJSA-N. The full InChI is InChI=1S/C13H19NO4/c1-4-8-18-13(16)14-7-6-10(12(15)17-3)9-11(14)5-2/h4,6,11H,1,5,7-9H2,2-3H3/t11-/m1/s1.
What are the key properties of 4-O-methyl 1-O-prop-2-enyl (2R)-2-ethyl-3,6-dihydro-2H-pyridine-1,4-dicarboxylate?
4-O-methyl 1-O-prop-2-enyl (2R)-2-ethyl-3,6-dihydro-2H-pyridine-1,4-dicarboxylate 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 4-O-methyl 1-O-prop-2-enyl (2R)-2-ethyl-3,6-dihydro-2H-pyridine-1,4-dicarboxylate is sourced from PubChem (CID 11459441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).