methyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate;oxalic acid

C17H21NO6 — CID 14182217

IUPACmethyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate;oxalic acid
SMILESCCN1CCC(c2ccccc2)=C(C(=O)OC)C1.O=C(O)C(=O)O
InChIInChI=1S/C15H19NO2.C2H2O4/c1-3-16-10-9-13(12-7-5-4-6-8-12)14(11-16)15(17)18-2;3-1(4)2(5)6/h4-8H,3,9-11H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyLQHWLESHMQULFK-UHFFFAOYSA-N
MW335.36 g/mol
LogP1.49
Rot. Bonds3

About methyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate;oxalic acid

methyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate;oxalic acid (PubChem CID 14182217) has the molecular formula C17H21NO6 and a molecular weight of 335.36 g/mol. Its IUPAC name is methyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate;oxalic acid.

Molecular Properties

Compound Namemethyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate;oxalic acid
PubChem CID14182217
Molecular FormulaC17H21NO6
Molecular Weight335.36 g/mol
Exact Mass335.14
IUPAC Namemethyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate;oxalic acid
SMILESCCN1CCC(c2ccccc2)=C(C(=O)OC)C1.O=C(O)C(=O)O
InChIInChI=1S/C15H19NO2.C2H2O4/c1-3-16-10-9-13(12-7-5-4-6-8-12)14(11-16)15(17)18-2;3-1(4)2(5)6/h4-8H,3,9-11H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyLQHWLESHMQULFK-UHFFFAOYSA-N
XLogP1.49
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate;oxalic acid?
The IUPAC name of methyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate;oxalic acid (CID 14182217) is methyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate;oxalic acid.
What is the SMILES notation for methyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate;oxalic acid?
The canonical SMILES for methyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate;oxalic acid is CCN1CCC(c2ccccc2)=C(C(=O)OC)C1.O=C(O)C(=O)O.
What is the InChIKey of methyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate;oxalic acid?
The InChIKey is LQHWLESHMQULFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2.C2H2O4/c1-3-16-10-9-13(12-7-5-4-6-8-12)14(11-16)15(17)18-2;3-1(4)2(5)6/h4-8H,3,9-11H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of methyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate;oxalic acid?
methyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate;oxalic acid has a molecular weight of 335.36 g/mol, XLogP of 1.49, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate;oxalic acid is sourced from PubChem (CID 14182217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).