ethyl 1-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]piperidine-4-carboxylate

C13H19N3O4 — CID 685031

IUPACethyl 1-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cn2[nH]c(=O)ccc2=O)CC1
InChIInChI=1S/C13H19N3O4/c1-2-20-13(19)10-5-7-15(8-6-10)9-16-12(18)4-3-11(17)14-16/h3-4,10H,2,5-9H2,1H3,(H,14,17)
InChIKeyJGRMNQAAQQRGEK-UHFFFAOYSA-N
MW281.31 g/mol
LogP-0.23
Rot. Bonds4

About ethyl 1-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]piperidine-4-carboxylate

ethyl 1-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]piperidine-4-carboxylate (PubChem CID 685031) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is ethyl 1-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]piperidine-4-carboxylate
PubChem CID685031
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Nameethyl 1-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cn2[nH]c(=O)ccc2=O)CC1
InChIInChI=1S/C13H19N3O4/c1-2-20-13(19)10-5-7-15(8-6-10)9-16-12(18)4-3-11(17)14-16/h3-4,10H,2,5-9H2,1H3,(H,14,17)
InChIKeyJGRMNQAAQQRGEK-UHFFFAOYSA-N
XLogP-0.23
TPSA84.40 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 ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]piperidine-4-carboxylate (CID 685031) is ethyl 1-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(Cn2[nH]c(=O)ccc2=O)CC1.
What is the InChIKey of ethyl 1-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]piperidine-4-carboxylate?
The InChIKey is JGRMNQAAQQRGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-2-20-13(19)10-5-7-15(8-6-10)9-16-12(18)4-3-11(17)14-16/h3-4,10H,2,5-9H2,1H3,(H,14,17).
What are the key properties of ethyl 1-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]piperidine-4-carboxylate?
ethyl 1-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]piperidine-4-carboxylate has a molecular weight of 281.31 g/mol, XLogP of -0.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]piperidine-4-carboxylate is sourced from PubChem (CID 685031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).