1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-3-methylpiperidine-2-carboxylic acid

C13H17N3O5 — CID 107069778

IUPAC1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-3-methylpiperidine-2-carboxylic acid
SMILESCC1CCCN(C(=O)Cn2[nH]c(=O)ccc2=O)C1C(=O)O
InChIInChI=1S/C13H17N3O5/c1-8-3-2-6-15(12(8)13(20)21)11(19)7-16-10(18)5-4-9(17)14-16/h4-5,8,12H,2-3,6-7H2,1H3,(H,14,17)(H,20,21)
InChIKeyASFCZUUOIPVKGA-UHFFFAOYSA-N
MW295.30 g/mol
LogP-0.75
Rot. Bonds3

About 1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-3-methylpiperidine-2-carboxylic acid

1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-3-methylpiperidine-2-carboxylic acid (PubChem CID 107069778) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is 1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-3-methylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-3-methylpiperidine-2-carboxylic acid
PubChem CID107069778
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-3-methylpiperidine-2-carboxylic acid
SMILESCC1CCCN(C(=O)Cn2[nH]c(=O)ccc2=O)C1C(=O)O
InChIInChI=1S/C13H17N3O5/c1-8-3-2-6-15(12(8)13(20)21)11(19)7-16-10(18)5-4-9(17)14-16/h4-5,8,12H,2-3,6-7H2,1H3,(H,14,17)(H,20,21)
InChIKeyASFCZUUOIPVKGA-UHFFFAOYSA-N
XLogP-0.75
TPSA112.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 5-0.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-3-methylpiperidine-2-carboxylic acid?
The IUPAC name of 1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-3-methylpiperidine-2-carboxylic acid (CID 107069778) is 1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-3-methylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-3-methylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-3-methylpiperidine-2-carboxylic acid is CC1CCCN(C(=O)Cn2[nH]c(=O)ccc2=O)C1C(=O)O.
What is the InChIKey of 1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-3-methylpiperidine-2-carboxylic acid?
The InChIKey is ASFCZUUOIPVKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5/c1-8-3-2-6-15(12(8)13(20)21)11(19)7-16-10(18)5-4-9(17)14-16/h4-5,8,12H,2-3,6-7H2,1H3,(H,14,17)(H,20,21).
What are the key properties of 1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-3-methylpiperidine-2-carboxylic acid?
1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-3-methylpiperidine-2-carboxylic acid has a molecular weight of 295.30 g/mol, XLogP of -0.75, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-3-methylpiperidine-2-carboxylic acid is sourced from PubChem (CID 107069778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).