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

C12H15N3O5 — CID 81125302

IUPAC(3S)-1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C(=O)Cn2[nH]c(=O)ccc2=O)C1
InChIInChI=1S/C12H15N3O5/c16-9-3-4-10(17)15(13-9)7-11(18)14-5-1-2-8(6-14)12(19)20/h3-4,8H,1-2,5-7H2,(H,13,16)(H,19,20)/t8-/m0/s1
InChIKeyVDWOOXWDEISDNF-QMMMGPOBSA-N
MW281.27 g/mol
LogP-1.14
Rot. Bonds3

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

(3S)-1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidine-3-carboxylic acid (PubChem CID 81125302) has the molecular formula C12H15N3O5 and a molecular weight of 281.27 g/mol. Its IUPAC name is (3S)-1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidine-3-carboxylic acid
PubChem CID81125302
Molecular FormulaC12H15N3O5
Molecular Weight281.27 g/mol
Exact Mass281.10
IUPAC Name(3S)-1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C(=O)Cn2[nH]c(=O)ccc2=O)C1
InChIInChI=1S/C12H15N3O5/c16-9-3-4-10(17)15(13-9)7-11(18)14-5-1-2-8(6-14)12(19)20/h3-4,8H,1-2,5-7H2,(H,13,16)(H,19,20)/t8-/m0/s1
InChIKeyVDWOOXWDEISDNF-QMMMGPOBSA-N
XLogP-1.14
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 ≤ 5-1.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-1-[2-(prop-2-enoylamino)acetyl]piperidine-3-carboxylic acid
CID 156867826
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
2-[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione
CID 43589525
2-[1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidin-3-yl]acetic acid
CID 62689731
1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-3-methylpiperidine-3-carboxylic acid
CID 63133968
5-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]pentanoic acid
CID 64060508
2-[[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]methyl]pentanoic acid
CID 65218473
2-[1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]pyrrolidin-3-yl]acetic acid
CID 65944242
methyl 1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidine-3-carboxylate
CID 78921102
methyl (3S)-1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidine-3-carboxylate
CID 79037719
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 (3S)-1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidine-3-carboxylic acid (CID 81125302) is (3S)-1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidine-3-carboxylic acid is O=C(O)[C@H]1CCCN(C(=O)Cn2[nH]c(=O)ccc2=O)C1.
What is the InChIKey of (3S)-1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidine-3-carboxylic acid?
The InChIKey is VDWOOXWDEISDNF-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H15N3O5/c16-9-3-4-10(17)15(13-9)7-11(18)14-5-1-2-8(6-14)12(19)20/h3-4,8H,1-2,5-7H2,(H,13,16)(H,19,20)/t8-/m0/s1.
What are the key properties of (3S)-1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidine-3-carboxylic acid?
(3S)-1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidine-3-carboxylic acid has a molecular weight of 281.27 g/mol, XLogP of -1.14, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 81125302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).