triethyl 4-methyl-2,5-dihydropyridine-1,6,6-tricarboxylate

C15H23NO6 — CID 134925890

IUPACtriethyl 4-methyl-2,5-dihydropyridine-1,6,6-tricarboxylate
SMILESCCOC(=O)N1CC=C(C)CC1(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C15H23NO6/c1-5-20-12(17)15(13(18)21-6-2)10-11(4)8-9-16(15)14(19)22-7-3/h8H,5-7,9-10H2,1-4H3
InChIKeySJIMCAHKWOTHPR-UHFFFAOYSA-N
MW313.35 g/mol
LogP1.66
Rot. Bonds5

About triethyl 4-methyl-2,5-dihydropyridine-1,6,6-tricarboxylate

triethyl 4-methyl-2,5-dihydropyridine-1,6,6-tricarboxylate (PubChem CID 134925890) has the molecular formula C15H23NO6 and a molecular weight of 313.35 g/mol. Its IUPAC name is triethyl 4-methyl-2,5-dihydropyridine-1,6,6-tricarboxylate.

Molecular Properties

Compound Nametriethyl 4-methyl-2,5-dihydropyridine-1,6,6-tricarboxylate
PubChem CID134925890
Molecular FormulaC15H23NO6
Molecular Weight313.35 g/mol
Exact Mass313.15
IUPAC Nametriethyl 4-methyl-2,5-dihydropyridine-1,6,6-tricarboxylate
SMILESCCOC(=O)N1CC=C(C)CC1(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C15H23NO6/c1-5-20-12(17)15(13(18)21-6-2)10-11(4)8-9-16(15)14(19)22-7-3/h8H,5-7,9-10H2,1-4H3
InChIKeySJIMCAHKWOTHPR-UHFFFAOYSA-N
XLogP1.66
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of triethyl 4-methyl-2,5-dihydropyridine-1,6,6-tricarboxylate?
The IUPAC name of triethyl 4-methyl-2,5-dihydropyridine-1,6,6-tricarboxylate (CID 134925890) is triethyl 4-methyl-2,5-dihydropyridine-1,6,6-tricarboxylate.
What is the SMILES notation for triethyl 4-methyl-2,5-dihydropyridine-1,6,6-tricarboxylate?
The canonical SMILES for triethyl 4-methyl-2,5-dihydropyridine-1,6,6-tricarboxylate is CCOC(=O)N1CC=C(C)CC1(C(=O)OCC)C(=O)OCC.
What is the InChIKey of triethyl 4-methyl-2,5-dihydropyridine-1,6,6-tricarboxylate?
The InChIKey is SJIMCAHKWOTHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO6/c1-5-20-12(17)15(13(18)21-6-2)10-11(4)8-9-16(15)14(19)22-7-3/h8H,5-7,9-10H2,1-4H3.
What are the key properties of triethyl 4-methyl-2,5-dihydropyridine-1,6,6-tricarboxylate?
triethyl 4-methyl-2,5-dihydropyridine-1,6,6-tricarboxylate has a molecular weight of 313.35 g/mol, XLogP of 1.66, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl 4-methyl-2,5-dihydropyridine-1,6,6-tricarboxylate is sourced from PubChem (CID 134925890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).