1-O-tert-butyl 6-O-methyl 6-methyl-2,3-dihydropyridine-1,6-dicarboxylate

C13H21NO4 — CID 154814228

IUPAC1-O-tert-butyl 6-O-methyl 6-methyl-2,3-dihydropyridine-1,6-dicarboxylate
SMILESCOC(=O)C1(C)C=CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO4/c1-12(2,3)18-11(16)14-9-7-6-8-13(14,4)10(15)17-5/h6,8H,7,9H2,1-5H3
InChIKeyNRMGBBYQYKXXMQ-UHFFFAOYSA-N
MW255.31 g/mol
LogP2.12
Rot. Bonds1

About 1-O-tert-butyl 6-O-methyl 6-methyl-2,3-dihydropyridine-1,6-dicarboxylate

1-O-tert-butyl 6-O-methyl 6-methyl-2,3-dihydropyridine-1,6-dicarboxylate (PubChem CID 154814228) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is 1-O-tert-butyl 6-O-methyl 6-methyl-2,3-dihydropyridine-1,6-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 6-O-methyl 6-methyl-2,3-dihydropyridine-1,6-dicarboxylate
PubChem CID154814228
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name1-O-tert-butyl 6-O-methyl 6-methyl-2,3-dihydropyridine-1,6-dicarboxylate
SMILESCOC(=O)C1(C)C=CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO4/c1-12(2,3)18-11(16)14-9-7-6-8-13(14,4)10(15)17-5/h6,8H,7,9H2,1-5H3
InChIKeyNRMGBBYQYKXXMQ-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

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 6-O-methyl 6-methyl-2,3-dihydropyridine-1,6-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 6-O-methyl 6-methyl-2,3-dihydropyridine-1,6-dicarboxylate (CID 154814228) is 1-O-tert-butyl 6-O-methyl 6-methyl-2,3-dihydropyridine-1,6-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 6-O-methyl 6-methyl-2,3-dihydropyridine-1,6-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 6-O-methyl 6-methyl-2,3-dihydropyridine-1,6-dicarboxylate is COC(=O)C1(C)C=CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 6-O-methyl 6-methyl-2,3-dihydropyridine-1,6-dicarboxylate?
The InChIKey is NRMGBBYQYKXXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-12(2,3)18-11(16)14-9-7-6-8-13(14,4)10(15)17-5/h6,8H,7,9H2,1-5H3.
What are the key properties of 1-O-tert-butyl 6-O-methyl 6-methyl-2,3-dihydropyridine-1,6-dicarboxylate?
1-O-tert-butyl 6-O-methyl 6-methyl-2,3-dihydropyridine-1,6-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 6-O-methyl 6-methyl-2,3-dihydropyridine-1,6-dicarboxylate is sourced from PubChem (CID 154814228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).