1-O-tert-butyl 5-O-methyl 4-methyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate

C13H21NO4 — CID 57415968

IUPAC1-O-tert-butyl 5-O-methyl 4-methyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
SMILESCOC(=O)C1=C(C)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H21NO4/c1-9-6-7-14(8-10(9)11(15)17-5)12(16)18-13(2,3)4/h6-8H2,1-5H3
InChIKeyNGGDQVQAVUBAQI-UHFFFAOYSA-N
MW255.31 g/mol
LogP2.12
Rot. Bonds1

About 1-O-tert-butyl 5-O-methyl 4-methyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate

1-O-tert-butyl 5-O-methyl 4-methyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate (PubChem CID 57415968) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-methyl 4-methyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 5-O-methyl 4-methyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
PubChem CID57415968
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name1-O-tert-butyl 5-O-methyl 4-methyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
SMILESCOC(=O)C1=C(C)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H21NO4/c1-9-6-7-14(8-10(9)11(15)17-5)12(16)18-13(2,3)4/h6-8H2,1-5H3
InChIKeyNGGDQVQAVUBAQI-UHFFFAOYSA-N
XLogP2.12
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-O-tert-butyl 5-O-methyl 4-methyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate with MolForge

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

Launch Full Analysis

Related Compounds

5,6-Dihydro-2h-pyridine-1,3-dicarboxylic acid 1-ethyl ester 3-methyl ester
CID 10680085
1-Tert-butyl 3-methyl 1,2,5,6-tetrahydropyridine-1,3-dicarboxylate
CID 11128444
1-Tert-butyl 3-ethyl 1,2,5,6-tetrahydropyridine-1,3-dicarboxylate
CID 11379830
1-Tert-butyl 4-methyl 1,2,3,6-tetrahydropyridine-1,4-dicarboxylate
CID 11806782
1-Tert-butyl 3-methyl 4-amino-1,2,5,6-tetrahydropyridine-1,3-dicarboxylate
CID 58024612
5,6-Dihydro-2h-pyridine-1,3-dicarboxylic acid 1-isobutyl ester 3-methyl ester
CID 10610128
1-O-tert-butyl 5-O-methyl 4-cyano-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 177798559
ethyl 1,4-dimethyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 56547
1-O-tert-butyl 5-O-ethyl 6-fluoro-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 150871048
Methyl 1-Boc-5-fluoro-1,2,3,6-tetrahydropyridine-4-carboxylate
CID 156027788
dimethyl 3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 11694097
Potassium dimethyl 5,6-dihydro-4-oxido-2H-pyridine-1,3-dicarboxylate
CID 23668184

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 5-O-methyl 4-methyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 5-O-methyl 4-methyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate (CID 57415968) is 1-O-tert-butyl 5-O-methyl 4-methyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 5-O-methyl 4-methyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 5-O-methyl 4-methyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate is COC(=O)C1=C(C)CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 1-O-tert-butyl 5-O-methyl 4-methyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The InChIKey is NGGDQVQAVUBAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-9-6-7-14(8-10(9)11(15)17-5)12(16)18-13(2,3)4/h6-8H2,1-5H3.
What are the key properties of 1-O-tert-butyl 5-O-methyl 4-methyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
1-O-tert-butyl 5-O-methyl 4-methyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate has a molecular weight of 255.31 g/mol, XLogP of 2.12, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 5-O-methyl 4-methyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate is sourced from PubChem (CID 57415968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).