methyl 1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]pyrrolidine-3-carboxylate

C12H15N3O5 — CID 78968278

IUPACmethyl 1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(C(=O)Cn2[nH]c(=O)ccc2=O)C1
InChIInChI=1S/C12H15N3O5/c1-20-12(19)8-4-5-14(6-8)11(18)7-15-10(17)3-2-9(16)13-15/h2-3,8H,4-7H2,1H3,(H,13,16)
InChIKeyXHTIKLUVLOUFPR-UHFFFAOYSA-N
MW281.27 g/mol
LogP-1.44
Rot. Bonds3

About methyl 1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]pyrrolidine-3-carboxylate

methyl 1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]pyrrolidine-3-carboxylate (PubChem CID 78968278) has the molecular formula C12H15N3O5 and a molecular weight of 281.27 g/mol. Its IUPAC name is methyl 1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]pyrrolidine-3-carboxylate
PubChem CID78968278
Molecular FormulaC12H15N3O5
Molecular Weight281.27 g/mol
Exact Mass281.10
IUPAC Namemethyl 1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(C(=O)Cn2[nH]c(=O)ccc2=O)C1
InChIInChI=1S/C12H15N3O5/c1-20-12(19)8-4-5-14(6-8)11(18)7-15-10(17)3-2-9(16)13-15/h2-3,8H,4-7H2,1H3,(H,13,16)
InChIKeyXHTIKLUVLOUFPR-UHFFFAOYSA-N
XLogP-1.44
TPSA101.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 5-1.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidine-4-carboxylate
CID 43404797
2-(3,6-dioxo-1H-pyridazin-2-yl)-N-ethyl-N-(oxolan-3-ylmethyl)acetamide
CID 53499966
methyl 3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-methylamino]propanoate
CID 54978349
methyl 4-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-methylamino]butanoate
CID 60714511
methyl 3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-methylamino]-2-methylpropanoate
CID 61600261
1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 63030583
1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-3-ethylpyrrolidine-3-carboxylic acid
CID 63144532
1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63146571
1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63719761
1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79363468
methyl 1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-4-methylpyrrolidine-3-carboxylate
CID 80184966
2-(3,6-dioxo-1H-pyridazin-2-yl)-N-ethyl-N-[[(3S)-oxolan-3-yl]methyl]acetamide
CID 94891381

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]pyrrolidine-3-carboxylate (CID 78968278) is methyl 1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]pyrrolidine-3-carboxylate is COC(=O)C1CCN(C(=O)Cn2[nH]c(=O)ccc2=O)C1.
What is the InChIKey of methyl 1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]pyrrolidine-3-carboxylate?
The InChIKey is XHTIKLUVLOUFPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5/c1-20-12(19)8-4-5-14(6-8)11(18)7-15-10(17)3-2-9(16)13-15/h2-3,8H,4-7H2,1H3,(H,13,16).
What are the key properties of methyl 1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]pyrrolidine-3-carboxylate?
methyl 1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]pyrrolidine-3-carboxylate has a molecular weight of 281.27 g/mol, XLogP of -1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 78968278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).