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

C13H17N3O5 — CID 115535984

IUPACmethyl (2R)-1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidine-2-carboxylate
SMILESCOC(=O)[C@H]1CCCCN1C(=O)Cn1[nH]c(=O)ccc1=O
InChIInChI=1S/C13H17N3O5/c1-21-13(20)9-4-2-3-7-15(9)12(19)8-16-11(18)6-5-10(17)14-16/h5-6,9H,2-4,7-8H2,1H3,(H,14,17)/t9-/m1/s1
InChIKeyZVEFVKOCLIHJNV-SECBINFHSA-N
MW295.29 g/mol
LogP-0.91
Rot. Bonds3

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

methyl (2R)-1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidine-2-carboxylate (PubChem CID 115535984) has the molecular formula C13H17N3O5 and a molecular weight of 295.29 g/mol. Its IUPAC name is methyl (2R)-1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidine-2-carboxylate
PubChem CID115535984
Molecular FormulaC13H17N3O5
Molecular Weight295.29 g/mol
Exact Mass295.12
IUPAC Namemethyl (2R)-1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidine-2-carboxylate
SMILESCOC(=O)[C@H]1CCCCN1C(=O)Cn1[nH]c(=O)ccc1=O
InChIInChI=1S/C13H17N3O5/c1-21-13(20)9-4-2-3-7-15(9)12(19)8-16-11(18)6-5-10(17)14-16/h5-6,9H,2-4,7-8H2,1H3,(H,14,17)/t9-/m1/s1
InChIKeyZVEFVKOCLIHJNV-SECBINFHSA-N
XLogP-0.91
TPSA101.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 5-0.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidine-2-carboxylate?
The IUPAC name of methyl (2R)-1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidine-2-carboxylate (CID 115535984) is methyl (2R)-1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidine-2-carboxylate.
What is the SMILES notation for methyl (2R)-1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidine-2-carboxylate?
The canonical SMILES for methyl (2R)-1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidine-2-carboxylate is COC(=O)[C@H]1CCCCN1C(=O)Cn1[nH]c(=O)ccc1=O.
What is the InChIKey of methyl (2R)-1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidine-2-carboxylate?
The InChIKey is ZVEFVKOCLIHJNV-SECBINFHSA-N. The full InChI is InChI=1S/C13H17N3O5/c1-21-13(20)9-4-2-3-7-15(9)12(19)8-16-11(18)6-5-10(17)14-16/h5-6,9H,2-4,7-8H2,1H3,(H,14,17)/t9-/m1/s1.
What are the key properties of methyl (2R)-1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidine-2-carboxylate?
methyl (2R)-1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidine-2-carboxylate has a molecular weight of 295.29 g/mol, XLogP of -0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidine-2-carboxylate is sourced from PubChem (CID 115535984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).