5-O-methyl 1-O-(2-methylpropyl) 3,6-dihydro-2H-pyridine-1,5-dicarboxylate

C12H19NO4 — CID 10610128

IUPAC5-O-methyl 1-O-(2-methylpropyl) 3,6-dihydro-2H-pyridine-1,5-dicarboxylate
SMILESCOC(=O)C1=CCCN(C(=O)OCC(C)C)C1
InChIInChI=1S/C12H19NO4/c1-9(2)8-17-12(15)13-6-4-5-10(7-13)11(14)16-3/h5,9H,4,6-8H2,1-3H3
InChIKeyGGJNZXRVBABSAD-UHFFFAOYSA-N
MW241.29 g/mol
LogP1.58
Rot. Bonds3

About 5-O-methyl 1-O-(2-methylpropyl) 3,6-dihydro-2H-pyridine-1,5-dicarboxylate

5-O-methyl 1-O-(2-methylpropyl) 3,6-dihydro-2H-pyridine-1,5-dicarboxylate (PubChem CID 10610128) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is 5-O-methyl 1-O-(2-methylpropyl) 3,6-dihydro-2H-pyridine-1,5-dicarboxylate.

Molecular Properties

Compound Name5-O-methyl 1-O-(2-methylpropyl) 3,6-dihydro-2H-pyridine-1,5-dicarboxylate
PubChem CID10610128
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name5-O-methyl 1-O-(2-methylpropyl) 3,6-dihydro-2H-pyridine-1,5-dicarboxylate
SMILESCOC(=O)C1=CCCN(C(=O)OCC(C)C)C1
InChIInChI=1S/C12H19NO4/c1-9(2)8-17-12(15)13-6-4-5-10(7-13)11(14)16-3/h5,9H,4,6-8H2,1-3H3
InChIKeyGGJNZXRVBABSAD-UHFFFAOYSA-N
XLogP1.58
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-O-methyl 1-O-(2-methylpropyl) 3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The IUPAC name of 5-O-methyl 1-O-(2-methylpropyl) 3,6-dihydro-2H-pyridine-1,5-dicarboxylate (CID 10610128) is 5-O-methyl 1-O-(2-methylpropyl) 3,6-dihydro-2H-pyridine-1,5-dicarboxylate.
What is the SMILES notation for 5-O-methyl 1-O-(2-methylpropyl) 3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The canonical SMILES for 5-O-methyl 1-O-(2-methylpropyl) 3,6-dihydro-2H-pyridine-1,5-dicarboxylate is COC(=O)C1=CCCN(C(=O)OCC(C)C)C1.
What is the InChIKey of 5-O-methyl 1-O-(2-methylpropyl) 3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The InChIKey is GGJNZXRVBABSAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-9(2)8-17-12(15)13-6-4-5-10(7-13)11(14)16-3/h5,9H,4,6-8H2,1-3H3.
What are the key properties of 5-O-methyl 1-O-(2-methylpropyl) 3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
5-O-methyl 1-O-(2-methylpropyl) 3,6-dihydro-2H-pyridine-1,5-dicarboxylate has a molecular weight of 241.29 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-methyl 1-O-(2-methylpropyl) 3,6-dihydro-2H-pyridine-1,5-dicarboxylate is sourced from PubChem (CID 10610128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).