2-O-tert-butyl 5-O-ethyl 3,4-dihydropyridine-2,5-dicarboxylate

C13H19NO4 — CID 175989953

IUPAC2-O-tert-butyl 5-O-ethyl 3,4-dihydropyridine-2,5-dicarboxylate
SMILESCCOC(=O)C1=CN=C(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C13H19NO4/c1-5-17-11(15)9-6-7-10(14-8-9)12(16)18-13(2,3)4/h8H,5-7H2,1-4H3
InChIKeyJUWJQZWZPQYZNV-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.01
Rot. Bonds3

About 2-O-tert-butyl 5-O-ethyl 3,4-dihydropyridine-2,5-dicarboxylate

2-O-tert-butyl 5-O-ethyl 3,4-dihydropyridine-2,5-dicarboxylate (PubChem CID 175989953) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-O-tert-butyl 5-O-ethyl 3,4-dihydropyridine-2,5-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 5-O-ethyl 3,4-dihydropyridine-2,5-dicarboxylate
PubChem CID175989953
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name2-O-tert-butyl 5-O-ethyl 3,4-dihydropyridine-2,5-dicarboxylate
SMILESCCOC(=O)C1=CN=C(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C13H19NO4/c1-5-17-11(15)9-6-7-10(14-8-9)12(16)18-13(2,3)4/h8H,5-7H2,1-4H3
InChIKeyJUWJQZWZPQYZNV-UHFFFAOYSA-N
XLogP2.01
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-O-tert-butyl 5-O-ethyl 3,4-dihydropyridine-2,5-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 5-O-ethyl 3,4-dihydropyridine-2,5-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 5-O-ethyl 3,4-dihydropyridine-2,5-dicarboxylate (CID 175989953) is 2-O-tert-butyl 5-O-ethyl 3,4-dihydropyridine-2,5-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 5-O-ethyl 3,4-dihydropyridine-2,5-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 5-O-ethyl 3,4-dihydropyridine-2,5-dicarboxylate is CCOC(=O)C1=CN=C(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 2-O-tert-butyl 5-O-ethyl 3,4-dihydropyridine-2,5-dicarboxylate?
The InChIKey is JUWJQZWZPQYZNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-5-17-11(15)9-6-7-10(14-8-9)12(16)18-13(2,3)4/h8H,5-7H2,1-4H3.
What are the key properties of 2-O-tert-butyl 5-O-ethyl 3,4-dihydropyridine-2,5-dicarboxylate?
2-O-tert-butyl 5-O-ethyl 3,4-dihydropyridine-2,5-dicarboxylate has a molecular weight of 253.30 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 5-O-ethyl 3,4-dihydropyridine-2,5-dicarboxylate is sourced from PubChem (CID 175989953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).