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

C13H17N3O5 — CID 62689731

IUPAC2-[1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidin-3-yl]acetic acid
SMILESO=C(O)CC1CCCN(C(=O)Cn2[nH]c(=O)ccc2=O)C1
InChIInChI=1S/C13H17N3O5/c17-10-3-4-11(18)16(14-10)8-12(19)15-5-1-2-9(7-15)6-13(20)21/h3-4,9H,1-2,5-8H2,(H,14,17)(H,20,21)
InChIKeyBMZGGGXQLNFVBE-UHFFFAOYSA-N
MW295.29 g/mol
LogP-0.75
Rot. Bonds4

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

2-[1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidin-3-yl]acetic acid (PubChem CID 62689731) has the molecular formula C13H17N3O5 and a molecular weight of 295.29 g/mol. Its IUPAC name is 2-[1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidin-3-yl]acetic acid
PubChem CID62689731
Molecular FormulaC13H17N3O5
Molecular Weight295.29 g/mol
Exact Mass295.12
IUPAC Name2-[1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidin-3-yl]acetic acid
SMILESO=C(O)CC1CCCN(C(=O)Cn2[nH]c(=O)ccc2=O)C1
InChIInChI=1S/C13H17N3O5/c17-10-3-4-11(18)16(14-10)8-12(19)15-5-1-2-9(7-15)6-13(20)21/h3-4,9H,1-2,5-8H2,(H,14,17)(H,20,21)
InChIKeyBMZGGGXQLNFVBE-UHFFFAOYSA-N
XLogP-0.75
TPSA112.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 5-0.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidin-3-yl]acetic acid with MolForge

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Related Compounds

1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidine-4-carboxylic acid
CID 43354127
1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidine-3-carboxylic acid
CID 43355778
1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidine-2-carboxylic acid
CID 43355959
methyl 1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidine-4-carboxylate
CID 43404797
2-[2-[3-(2-hydroxyethyl)piperidin-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione
CID 62371293
3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 63044370
1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-4-methylpiperidine-4-carboxylic acid
CID 63123642
6-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-4-methylhexanoic acid
CID 64365942
2-[[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]methyl]cyclopentane-1-carboxylic acid
CID 65897018
(2S)-1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidine-2-carboxylic acid
CID 66264702
(2R)-1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidine-2-carboxylic acid
CID 79034829
2-[1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidin-4-yl]acetic acid
CID 79612964

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidin-3-yl]acetic acid (CID 62689731) is 2-[1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidin-3-yl]acetic acid is O=C(O)CC1CCCN(C(=O)Cn2[nH]c(=O)ccc2=O)C1.
What is the InChIKey of 2-[1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidin-3-yl]acetic acid?
The InChIKey is BMZGGGXQLNFVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5/c17-10-3-4-11(18)16(14-10)8-12(19)15-5-1-2-9(7-15)6-13(20)21/h3-4,9H,1-2,5-8H2,(H,14,17)(H,20,21).
What are the key properties of 2-[1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidin-3-yl]acetic acid?
2-[1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidin-3-yl]acetic acid has a molecular weight of 295.29 g/mol, XLogP of -0.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 62689731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).