ethyl 4-(3-aminopropoxy)-6-(4-methyl-1,3-dioxetan-2-yl)pyridine-2-carboxylate

C14H20N2O5 — CID 71136905

IUPACethyl 4-(3-aminopropoxy)-6-(4-methyl-1,3-dioxetan-2-yl)pyridine-2-carboxylate
SMILESCCOC(=O)c1cc(OCCCN)cc(C2OC(C)O2)n1
InChIInChI=1S/C14H20N2O5/c1-3-18-13(17)11-7-10(19-6-4-5-15)8-12(16-11)14-20-9(2)21-14/h7-9,14H,3-6,15H2,1-2H3
InChIKeyVPARHHDGTCITJO-UHFFFAOYSA-N
MW296.32 g/mol
LogP1.38
Rot. Bonds7

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

ethyl 4-(3-aminopropoxy)-6-(4-methyl-1,3-dioxetan-2-yl)pyridine-2-carboxylate (PubChem CID 71136905) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is ethyl 4-(3-aminopropoxy)-6-(4-methyl-1,3-dioxetan-2-yl)pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-aminopropoxy)-6-(4-methyl-1,3-dioxetan-2-yl)pyridine-2-carboxylate
PubChem CID71136905
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Nameethyl 4-(3-aminopropoxy)-6-(4-methyl-1,3-dioxetan-2-yl)pyridine-2-carboxylate
SMILESCCOC(=O)c1cc(OCCCN)cc(C2OC(C)O2)n1
InChIInChI=1S/C14H20N2O5/c1-3-18-13(17)11-7-10(19-6-4-5-15)8-12(16-11)14-20-9(2)21-14/h7-9,14H,3-6,15H2,1-2H3
InChIKeyVPARHHDGTCITJO-UHFFFAOYSA-N
XLogP1.38
TPSA92.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

diethyl 4-ethoxypyridine-2,6-dicarboxylate
CID 46708188
diethyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]pyridine-2,6-dicarboxylate
CID 67145385
diethyl 4-[4-methyl-4-(methyldisulfanyl)pentoxy]pyridine-2,6-dicarboxylate
CID 86671278
1-[6-acetyl-4-(2-aminoethoxy)-2-pyridinyl]ethanone
CID 101024383
ethyl 5-butoxy-6-(4-methyl-1,3-dioxetan-2-yl)-4-oxopyran-3-carboxylate
CID 87412030
ethyl 2-amino-6-(3-hexoxyphenyl)pyrimidine-4-carboxylate
CID 54850308
diethyl 4-aminopyridine-2,6-dicarboxylate;hydrochloride
CID 137333254
ethyl 6-formyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]pyridine-2-carboxylate
CID 143515855
dimethyl 4-ethoxypyridine-2,6-dicarboxylate
CID 73212602
ethyl 6-acetyl-4-phenylmethoxypyridine-2-carboxylate
CID 90294474
ethyl 6-oxo-1-(2-trimethylsilylethoxymethyl)pyrimidine-4-carboxylate
CID 59006647
tert-butyl N-[2-[[2,6-bis(hydroxymethyl)-4-pyridinyl]oxy]ethyl]carbamate;diethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]pyridine-2,6-dicarboxylate
CID 157310540

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-aminopropoxy)-6-(4-methyl-1,3-dioxetan-2-yl)pyridine-2-carboxylate?
The IUPAC name of ethyl 4-(3-aminopropoxy)-6-(4-methyl-1,3-dioxetan-2-yl)pyridine-2-carboxylate (CID 71136905) is ethyl 4-(3-aminopropoxy)-6-(4-methyl-1,3-dioxetan-2-yl)pyridine-2-carboxylate.
What is the SMILES notation for ethyl 4-(3-aminopropoxy)-6-(4-methyl-1,3-dioxetan-2-yl)pyridine-2-carboxylate?
The canonical SMILES for ethyl 4-(3-aminopropoxy)-6-(4-methyl-1,3-dioxetan-2-yl)pyridine-2-carboxylate is CCOC(=O)c1cc(OCCCN)cc(C2OC(C)O2)n1.
What is the InChIKey of ethyl 4-(3-aminopropoxy)-6-(4-methyl-1,3-dioxetan-2-yl)pyridine-2-carboxylate?
The InChIKey is VPARHHDGTCITJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5/c1-3-18-13(17)11-7-10(19-6-4-5-15)8-12(16-11)14-20-9(2)21-14/h7-9,14H,3-6,15H2,1-2H3.
What are the key properties of ethyl 4-(3-aminopropoxy)-6-(4-methyl-1,3-dioxetan-2-yl)pyridine-2-carboxylate?
ethyl 4-(3-aminopropoxy)-6-(4-methyl-1,3-dioxetan-2-yl)pyridine-2-carboxylate has a molecular weight of 296.32 g/mol, XLogP of 1.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-aminopropoxy)-6-(4-methyl-1,3-dioxetan-2-yl)pyridine-2-carboxylate is sourced from PubChem (CID 71136905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).