(3-deuterio-1-methyl-2,6-dihydropyridin-3-yl) 2,2-dimethylpropanoate

C11H19NO2 — CID 146627802

IUPAC(3-deuterio-1-methyl-2,6-dihydropyridin-3-yl) 2,2-dimethylpropanoate
SMILES[2H]C1(OC(=O)C(C)(C)C)C=CCN(C)C1
InChIInChI=1S/C11H19NO2/c1-11(2,3)10(13)14-9-6-5-7-12(4)8-9/h5-6,9H,7-8H2,1-4H3/i9D
InChIKeyUBZJLXOVZLSVSE-QOWOAITPSA-N
MW198.28 g/mol
LogP1.45
Rot. Bonds1

About (3-deuterio-1-methyl-2,6-dihydropyridin-3-yl) 2,2-dimethylpropanoate

(3-deuterio-1-methyl-2,6-dihydropyridin-3-yl) 2,2-dimethylpropanoate (PubChem CID 146627802) has the molecular formula C11H19NO2 and a molecular weight of 198.28 g/mol. Its IUPAC name is (3-deuterio-1-methyl-2,6-dihydropyridin-3-yl) 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(3-deuterio-1-methyl-2,6-dihydropyridin-3-yl) 2,2-dimethylpropanoate
PubChem CID146627802
Molecular FormulaC11H19NO2
Molecular Weight198.28 g/mol
Exact Mass198.15
IUPAC Name(3-deuterio-1-methyl-2,6-dihydropyridin-3-yl) 2,2-dimethylpropanoate
SMILES[2H]C1(OC(=O)C(C)(C)C)C=CCN(C)C1
InChIInChI=1S/C11H19NO2/c1-11(2,3)10(13)14-9-6-5-7-12(4)8-9/h5-6,9H,7-8H2,1-4H3/i9D
InChIKeyUBZJLXOVZLSVSE-QOWOAITPSA-N
XLogP1.45
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.28
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (3-deuterio-1-methyl-2,6-dihydropyridin-3-yl) 2,2-dimethylpropanoate?
The IUPAC name of (3-deuterio-1-methyl-2,6-dihydropyridin-3-yl) 2,2-dimethylpropanoate (CID 146627802) is (3-deuterio-1-methyl-2,6-dihydropyridin-3-yl) 2,2-dimethylpropanoate.
What is the SMILES notation for (3-deuterio-1-methyl-2,6-dihydropyridin-3-yl) 2,2-dimethylpropanoate?
The canonical SMILES for (3-deuterio-1-methyl-2,6-dihydropyridin-3-yl) 2,2-dimethylpropanoate is [2H]C1(OC(=O)C(C)(C)C)C=CCN(C)C1.
What is the InChIKey of (3-deuterio-1-methyl-2,6-dihydropyridin-3-yl) 2,2-dimethylpropanoate?
The InChIKey is UBZJLXOVZLSVSE-QOWOAITPSA-N. The full InChI is InChI=1S/C11H19NO2/c1-11(2,3)10(13)14-9-6-5-7-12(4)8-9/h5-6,9H,7-8H2,1-4H3/i9D.
What are the key properties of (3-deuterio-1-methyl-2,6-dihydropyridin-3-yl) 2,2-dimethylpropanoate?
(3-deuterio-1-methyl-2,6-dihydropyridin-3-yl) 2,2-dimethylpropanoate has a molecular weight of 198.28 g/mol, XLogP of 1.45, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-deuterio-1-methyl-2,6-dihydropyridin-3-yl) 2,2-dimethylpropanoate is sourced from PubChem (CID 146627802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).