3-[4-(2,2-dimethylmorpholin-4-yl)-6-oxopyridazin-1-yl]propanoic acid

C13H19N3O4 — CID 114394127

IUPAC3-[4-(2,2-dimethylmorpholin-4-yl)-6-oxopyridazin-1-yl]propanoic acid
SMILESCC1(C)CN(c2cnn(CCC(=O)O)c(=O)c2)CCO1
InChIInChI=1S/C13H19N3O4/c1-13(2)9-15(5-6-20-13)10-7-11(17)16(14-8-10)4-3-12(18)19/h7-8H,3-6,9H2,1-2H3,(H,18,19)
InChIKeyKTUPIUWRPSIMSA-UHFFFAOYSA-N
MW281.31 g/mol
LogP0.33
Rot. Bonds4

About 3-[4-(2,2-dimethylmorpholin-4-yl)-6-oxopyridazin-1-yl]propanoic acid

3-[4-(2,2-dimethylmorpholin-4-yl)-6-oxopyridazin-1-yl]propanoic acid (PubChem CID 114394127) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 3-[4-(2,2-dimethylmorpholin-4-yl)-6-oxopyridazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(2,2-dimethylmorpholin-4-yl)-6-oxopyridazin-1-yl]propanoic acid
PubChem CID114394127
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name3-[4-(2,2-dimethylmorpholin-4-yl)-6-oxopyridazin-1-yl]propanoic acid
SMILESCC1(C)CN(c2cnn(CCC(=O)O)c(=O)c2)CCO1
InChIInChI=1S/C13H19N3O4/c1-13(2)9-15(5-6-20-13)10-7-11(17)16(14-8-10)4-3-12(18)19/h7-8H,3-6,9H2,1-2H3,(H,18,19)
InChIKeyKTUPIUWRPSIMSA-UHFFFAOYSA-N
XLogP0.33
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-aminopropyl)-5-(2,2-dimethylmorpholin-4-yl)pyridazin-3-one
CID 114393782
(E)-4-[4-(2,2-dimethylmorpholin-4-yl)-6-oxopyridazin-1-yl]but-2-enoic acid
CID 114394128
2-(2-cyclopropyl-2-oxoethyl)-5-(2,2-dimethylmorpholin-4-yl)pyridazin-3-one
CID 114396293
5-(2,2-dimethylmorpholin-4-yl)-2-[[1-(sulfanylmethyl)cyclopropyl]methyl]pyridazin-3-one
CID 114399199
2-[2-(aminomethyl)prop-2-enyl]-5-(2,2-dimethylmorpholin-4-yl)pyridazin-3-one
CID 103073097
3-[4-(2,2-dimethylmorpholin-4-yl)-6-oxopyridazin-1-yl]-2-methylpropanethioamide
CID 114395846
2-(2-amino-3-methoxypropyl)-5-(2,2-dimethylmorpholin-4-yl)pyridazin-3-one
CID 107506459
2-(3-oxobutyl)-5-pyrrolidin-1-ylpyridazin-3-one
CID 114396028
2-[4-(2,2-dimethylmorpholin-4-yl)-6-oxopyridazin-1-yl]propanehydrazide
CID 114398639
5-(4-methylpiperazin-1-yl)-2-(5-oxohexyl)pyridazin-3-one
CID 114396148
4-(6-chloropyridazin-4-yl)-2,2-dimethylmorpholine
CID 114478121
3-[3-(2,2-dimethylmorpholin-4-yl)phenyl]-4-hydroxybutanoic acid
CID 165121323

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,2-dimethylmorpholin-4-yl)-6-oxopyridazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-(2,2-dimethylmorpholin-4-yl)-6-oxopyridazin-1-yl]propanoic acid (CID 114394127) is 3-[4-(2,2-dimethylmorpholin-4-yl)-6-oxopyridazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(2,2-dimethylmorpholin-4-yl)-6-oxopyridazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(2,2-dimethylmorpholin-4-yl)-6-oxopyridazin-1-yl]propanoic acid is CC1(C)CN(c2cnn(CCC(=O)O)c(=O)c2)CCO1.
What is the InChIKey of 3-[4-(2,2-dimethylmorpholin-4-yl)-6-oxopyridazin-1-yl]propanoic acid?
The InChIKey is KTUPIUWRPSIMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-13(2)9-15(5-6-20-13)10-7-11(17)16(14-8-10)4-3-12(18)19/h7-8H,3-6,9H2,1-2H3,(H,18,19).
What are the key properties of 3-[4-(2,2-dimethylmorpholin-4-yl)-6-oxopyridazin-1-yl]propanoic acid?
3-[4-(2,2-dimethylmorpholin-4-yl)-6-oxopyridazin-1-yl]propanoic acid has a molecular weight of 281.31 g/mol, XLogP of 0.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,2-dimethylmorpholin-4-yl)-6-oxopyridazin-1-yl]propanoic acid is sourced from PubChem (CID 114394127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).