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

C13H18Cl3NO4 — CID 56978242

IUPAC2-O-ethyl 1-O-(2,2,2-trichloroethyl) (2R)-4-ethyl-3,6-dihydro-2H-pyridine-1,2-dicarboxylate
SMILESCCOC(=O)[C@H]1CC(CC)=CCN1C(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C13H18Cl3NO4/c1-3-9-5-6-17(10(7-9)11(18)20-4-2)12(19)21-8-13(14,15)16/h5,10H,3-4,6-8H2,1-2H3/t10-/m1/s1
InChIKeyNKALIPOJATWOIW-SNVBAGLBSA-N
MW358.65 g/mol
LogP3.47
Rot. Bonds4

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

2-O-ethyl 1-O-(2,2,2-trichloroethyl) (2R)-4-ethyl-3,6-dihydro-2H-pyridine-1,2-dicarboxylate (PubChem CID 56978242) has the molecular formula C13H18Cl3NO4 and a molecular weight of 358.65 g/mol. Its IUPAC name is 2-O-ethyl 1-O-(2,2,2-trichloroethyl) (2R)-4-ethyl-3,6-dihydro-2H-pyridine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 1-O-(2,2,2-trichloroethyl) (2R)-4-ethyl-3,6-dihydro-2H-pyridine-1,2-dicarboxylate
PubChem CID56978242
Molecular FormulaC13H18Cl3NO4
Molecular Weight358.65 g/mol
Exact Mass357.03
IUPAC Name2-O-ethyl 1-O-(2,2,2-trichloroethyl) (2R)-4-ethyl-3,6-dihydro-2H-pyridine-1,2-dicarboxylate
SMILESCCOC(=O)[C@H]1CC(CC)=CCN1C(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C13H18Cl3NO4/c1-3-9-5-6-17(10(7-9)11(18)20-4-2)12(19)21-8-13(14,15)16/h5,10H,3-4,6-8H2,1-2H3/t10-/m1/s1
InChIKeyNKALIPOJATWOIW-SNVBAGLBSA-N
XLogP3.47
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.65
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-O-ethyl 1-O-(2,2,2-trichloroethyl) (2R)-4-ethyl-3,6-dihydro-2H-pyridine-1,2-dicarboxylate with MolForge

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Related Compounds

ethyl 4-ethyl-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 91169541
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CID 172763853
1-O-tert-butyl 2-O-ethyl (2R)-azetidine-1,2-dicarboxylate
CID 86335614
ethyl 1-benzyl-4-methyl-3,6-dihydro-2H-pyridine-2-carboxylate
CID 14470232
2-O-(2-methylpropyl) 1-O-(2,2,2-trichloroethyl) (2S)-pyrrolidine-1,2-dicarboxylate
CID 20837566
1-O-tert-butyl 2-O-ethyl 4-oxopiperidine-1,2-dicarboxylate
CID 15928262
2-O-(2-methylpropyl) 1-O-(2,2,2-trichloroethyl) pyrrolidine-1,2-dicarboxylate
CID 6425755
diethyl (2R,4S)-1-benzylazetidine-2,4-dicarboxylate
CID 102218591
ethyl 1-[2-(cyclohexen-1-yl)acetyl]pyrrolidine-2-carboxylate
CID 55214318
ethyl 2-(4-fluorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 156702635
ethyl 1-hydroxy-4-oxoazetidine-2-carboxylate
CID 71328527
ethyl 1-benzoylaziridine-2-carboxylate
CID 121014721

Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 1-O-(2,2,2-trichloroethyl) (2R)-4-ethyl-3,6-dihydro-2H-pyridine-1,2-dicarboxylate?
The IUPAC name of 2-O-ethyl 1-O-(2,2,2-trichloroethyl) (2R)-4-ethyl-3,6-dihydro-2H-pyridine-1,2-dicarboxylate (CID 56978242) is 2-O-ethyl 1-O-(2,2,2-trichloroethyl) (2R)-4-ethyl-3,6-dihydro-2H-pyridine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 1-O-(2,2,2-trichloroethyl) (2R)-4-ethyl-3,6-dihydro-2H-pyridine-1,2-dicarboxylate?
The canonical SMILES for 2-O-ethyl 1-O-(2,2,2-trichloroethyl) (2R)-4-ethyl-3,6-dihydro-2H-pyridine-1,2-dicarboxylate is CCOC(=O)[C@H]1CC(CC)=CCN1C(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of 2-O-ethyl 1-O-(2,2,2-trichloroethyl) (2R)-4-ethyl-3,6-dihydro-2H-pyridine-1,2-dicarboxylate?
The InChIKey is NKALIPOJATWOIW-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H18Cl3NO4/c1-3-9-5-6-17(10(7-9)11(18)20-4-2)12(19)21-8-13(14,15)16/h5,10H,3-4,6-8H2,1-2H3/t10-/m1/s1.
What are the key properties of 2-O-ethyl 1-O-(2,2,2-trichloroethyl) (2R)-4-ethyl-3,6-dihydro-2H-pyridine-1,2-dicarboxylate?
2-O-ethyl 1-O-(2,2,2-trichloroethyl) (2R)-4-ethyl-3,6-dihydro-2H-pyridine-1,2-dicarboxylate has a molecular weight of 358.65 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 1-O-(2,2,2-trichloroethyl) (2R)-4-ethyl-3,6-dihydro-2H-pyridine-1,2-dicarboxylate is sourced from PubChem (CID 56978242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).