ethyl 2,4,4,6-tetramethyl-5-(4-methyl-1,3-dioxetan-2-yl)-1H-pyridine-3-carboxylate

C15H23NO4 — CID 70297891

IUPACethyl 2,4,4,6-tetramethyl-5-(4-methyl-1,3-dioxetan-2-yl)-1H-pyridine-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C2OC(C)O2)C1(C)C
InChIInChI=1S/C15H23NO4/c1-7-18-13(17)11-8(2)16-9(3)12(15(11,5)6)14-19-10(4)20-14/h10,14,16H,7H2,1-6H3
InChIKeyMRJACJUOQJGZEJ-UHFFFAOYSA-N
MW281.35 g/mol
LogP2.45
Rot. Bonds3

About ethyl 2,4,4,6-tetramethyl-5-(4-methyl-1,3-dioxetan-2-yl)-1H-pyridine-3-carboxylate

ethyl 2,4,4,6-tetramethyl-5-(4-methyl-1,3-dioxetan-2-yl)-1H-pyridine-3-carboxylate (PubChem CID 70297891) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is ethyl 2,4,4,6-tetramethyl-5-(4-methyl-1,3-dioxetan-2-yl)-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,4,4,6-tetramethyl-5-(4-methyl-1,3-dioxetan-2-yl)-1H-pyridine-3-carboxylate
PubChem CID70297891
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Nameethyl 2,4,4,6-tetramethyl-5-(4-methyl-1,3-dioxetan-2-yl)-1H-pyridine-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C2OC(C)O2)C1(C)C
InChIInChI=1S/C15H23NO4/c1-7-18-13(17)11-8(2)16-9(3)12(15(11,5)6)14-19-10(4)20-14/h10,14,16H,7H2,1-6H3
InChIKeyMRJACJUOQJGZEJ-UHFFFAOYSA-N
XLogP2.45
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,4,4,6-tetramethyl-5-(4-methyl-1,3-dioxetan-2-yl)-1H-pyridine-3-carboxylate?
The IUPAC name of ethyl 2,4,4,6-tetramethyl-5-(4-methyl-1,3-dioxetan-2-yl)-1H-pyridine-3-carboxylate (CID 70297891) is ethyl 2,4,4,6-tetramethyl-5-(4-methyl-1,3-dioxetan-2-yl)-1H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2,4,4,6-tetramethyl-5-(4-methyl-1,3-dioxetan-2-yl)-1H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 2,4,4,6-tetramethyl-5-(4-methyl-1,3-dioxetan-2-yl)-1H-pyridine-3-carboxylate is CCOC(=O)C1=C(C)NC(C)=C(C2OC(C)O2)C1(C)C.
What is the InChIKey of ethyl 2,4,4,6-tetramethyl-5-(4-methyl-1,3-dioxetan-2-yl)-1H-pyridine-3-carboxylate?
The InChIKey is MRJACJUOQJGZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4/c1-7-18-13(17)11-8(2)16-9(3)12(15(11,5)6)14-19-10(4)20-14/h10,14,16H,7H2,1-6H3.
What are the key properties of ethyl 2,4,4,6-tetramethyl-5-(4-methyl-1,3-dioxetan-2-yl)-1H-pyridine-3-carboxylate?
ethyl 2,4,4,6-tetramethyl-5-(4-methyl-1,3-dioxetan-2-yl)-1H-pyridine-3-carboxylate has a molecular weight of 281.35 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4,4,6-tetramethyl-5-(4-methyl-1,3-dioxetan-2-yl)-1H-pyridine-3-carboxylate is sourced from PubChem (CID 70297891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).