1-O-tert-butyl 2-O-methyl 6-(2-methyl-3-nitrophenyl)-3,6-dihydro-2H-pyridine-1,2-dicarboxylate

C19H24N2O6 — CID 134925772

IUPAC1-O-tert-butyl 2-O-methyl 6-(2-methyl-3-nitrophenyl)-3,6-dihydro-2H-pyridine-1,2-dicarboxylate
SMILESCOC(=O)C1CC=CC(c2cccc([N+](=O)[O-])c2C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C19H24N2O6/c1-12-13(8-6-9-14(12)21(24)25)15-10-7-11-16(17(22)26-5)20(15)18(23)27-19(2,3)4/h6-10,15-16H,11H2,1-5H3
InChIKeyBXCSETQIPSATNZ-UHFFFAOYSA-N
MW376.41 g/mol
LogP3.68
Rot. Bonds3

About 1-O-tert-butyl 2-O-methyl 6-(2-methyl-3-nitrophenyl)-3,6-dihydro-2H-pyridine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl 6-(2-methyl-3-nitrophenyl)-3,6-dihydro-2H-pyridine-1,2-dicarboxylate (PubChem CID 134925772) has the molecular formula C19H24N2O6 and a molecular weight of 376.41 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl 6-(2-methyl-3-nitrophenyl)-3,6-dihydro-2H-pyridine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl 6-(2-methyl-3-nitrophenyl)-3,6-dihydro-2H-pyridine-1,2-dicarboxylate
PubChem CID134925772
Molecular FormulaC19H24N2O6
Molecular Weight376.41 g/mol
Exact Mass376.16
IUPAC Name1-O-tert-butyl 2-O-methyl 6-(2-methyl-3-nitrophenyl)-3,6-dihydro-2H-pyridine-1,2-dicarboxylate
SMILESCOC(=O)C1CC=CC(c2cccc([N+](=O)[O-])c2C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C19H24N2O6/c1-12-13(8-6-9-14(12)21(24)25)15-10-7-11-16(17(22)26-5)20(15)18(23)27-19(2,3)4/h6-10,15-16H,11H2,1-5H3
InChIKeyBXCSETQIPSATNZ-UHFFFAOYSA-N
XLogP3.68
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-O-tert-butyl 2-O-methyl 6-(2-methyl-3-nitrophenyl)-3,6-dihydro-2H-pyridine-1,2-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 1-O-tert-butyl 2-O-methyl 6-(2-methyl-3-nitrophenyl)-3,6-dihydro-2H-pyridine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl 6-(2-methyl-3-nitrophenyl)-3,6-dihydro-2H-pyridine-1,2-dicarboxylate (CID 134925772) is 1-O-tert-butyl 2-O-methyl 6-(2-methyl-3-nitrophenyl)-3,6-dihydro-2H-pyridine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl 6-(2-methyl-3-nitrophenyl)-3,6-dihydro-2H-pyridine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl 6-(2-methyl-3-nitrophenyl)-3,6-dihydro-2H-pyridine-1,2-dicarboxylate is COC(=O)C1CC=CC(c2cccc([N+](=O)[O-])c2C)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl 6-(2-methyl-3-nitrophenyl)-3,6-dihydro-2H-pyridine-1,2-dicarboxylate?
The InChIKey is BXCSETQIPSATNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O6/c1-12-13(8-6-9-14(12)21(24)25)15-10-7-11-16(17(22)26-5)20(15)18(23)27-19(2,3)4/h6-10,15-16H,11H2,1-5H3.
What are the key properties of 1-O-tert-butyl 2-O-methyl 6-(2-methyl-3-nitrophenyl)-3,6-dihydro-2H-pyridine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl 6-(2-methyl-3-nitrophenyl)-3,6-dihydro-2H-pyridine-1,2-dicarboxylate has a molecular weight of 376.41 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl 6-(2-methyl-3-nitrophenyl)-3,6-dihydro-2H-pyridine-1,2-dicarboxylate is sourced from PubChem (CID 134925772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).