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

C12H15N3O5 — CID 66264702

IUPAC(2S)-1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCCN1C(=O)Cn1[nH]c(=O)ccc1=O
InChIInChI=1S/C12H15N3O5/c16-9-4-5-10(17)15(13-9)7-11(18)14-6-2-1-3-8(14)12(19)20/h4-5,8H,1-3,6-7H2,(H,13,16)(H,19,20)/t8-/m0/s1
InChIKeyXJZDWNOJHQDFBF-QMMMGPOBSA-N
MW281.27 g/mol
LogP-1.00
Rot. Bonds3

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

(2S)-1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidine-2-carboxylic acid (PubChem CID 66264702) has the molecular formula C12H15N3O5 and a molecular weight of 281.27 g/mol. Its IUPAC name is (2S)-1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidine-2-carboxylic acid
PubChem CID66264702
Molecular FormulaC12H15N3O5
Molecular Weight281.27 g/mol
Exact Mass281.10
IUPAC Name(2S)-1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCCN1C(=O)Cn1[nH]c(=O)ccc1=O
InChIInChI=1S/C12H15N3O5/c16-9-4-5-10(17)15(13-9)7-11(18)14-6-2-1-3-8(14)12(19)20/h4-5,8H,1-3,6-7H2,(H,13,16)(H,19,20)/t8-/m0/s1
InChIKeyXJZDWNOJHQDFBF-QMMMGPOBSA-N
XLogP-1.00
TPSA112.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 5-1.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-[2-(prop-2-enoylamino)acetyl]piperidine-2-carboxylic acid
CID 156867785
6-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]hexanoic acid
CID 43170012
1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 43170885
1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidine-2-carboxylic acid
CID 43355959
1-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]cyclopentane-1-carboxylic acid
CID 43360213
2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]hexanoic acid
CID 43469656
2-[2-[2-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione
CID 43572846
2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]pentanoic acid
CID 43630713
2-[1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidin-2-yl]acetic acid
CID 61009806
(2S)-1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 61137971
2-[1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]pyrrolidin-2-yl]acetic acid
CID 61371085
2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-methylamino]butanoic acid
CID 61818641

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidine-2-carboxylic acid (CID 66264702) is (2S)-1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidine-2-carboxylic acid is O=C(O)[C@@H]1CCCCN1C(=O)Cn1[nH]c(=O)ccc1=O.
What is the InChIKey of (2S)-1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidine-2-carboxylic acid?
The InChIKey is XJZDWNOJHQDFBF-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H15N3O5/c16-9-4-5-10(17)15(13-9)7-11(18)14-6-2-1-3-8(14)12(19)20/h4-5,8H,1-3,6-7H2,(H,13,16)(H,19,20)/t8-/m0/s1.
What are the key properties of (2S)-1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidine-2-carboxylic acid?
(2S)-1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidine-2-carboxylic acid has a molecular weight of 281.27 g/mol, XLogP of -1.00, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 66264702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).