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

C12H15N3O5 — CID 79363468

IUPAC1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-2-methylpyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1C(=O)Cn1[nH]c(=O)ccc1=O
InChIInChI=1S/C12H15N3O5/c1-7-8(12(19)20)4-5-14(7)11(18)6-15-10(17)3-2-9(16)13-15/h2-3,7-8H,4-6H2,1H3,(H,13,16)(H,19,20)
InChIKeyPPWRIVHABDKNRQ-UHFFFAOYSA-N
MW281.27 g/mol
LogP-1.14
Rot. Bonds3

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

1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-2-methylpyrrolidine-3-carboxylic acid (PubChem CID 79363468) has the molecular formula C12H15N3O5 and a molecular weight of 281.27 g/mol. Its IUPAC name is 1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-2-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-2-methylpyrrolidine-3-carboxylic acid
PubChem CID79363468
Molecular FormulaC12H15N3O5
Molecular Weight281.27 g/mol
Exact Mass281.10
IUPAC Name1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-2-methylpyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1C(=O)Cn1[nH]c(=O)ccc1=O
InChIInChI=1S/C12H15N3O5/c1-7-8(12(19)20)4-5-14(7)11(18)6-15-10(17)3-2-9(16)13-15/h2-3,7-8H,4-6H2,1H3,(H,13,16)(H,19,20)
InChIKeyPPWRIVHABDKNRQ-UHFFFAOYSA-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

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Related Compounds

1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidine-4-carboxylic acid
CID 43354127
4-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-propan-2-ylamino]butanoic acid
CID 60826283
2-[1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]pyrrolidin-2-yl]acetic acid
CID 61371085
1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 63030583
1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-3-ethylpyrrolidine-3-carboxylic acid
CID 63144532
1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63146571
1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63719761
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]pyrrolidine-3-carboxylate
CID 78968278
methyl 1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-4-methylpyrrolidine-3-carboxylate
CID 80184966
1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102775798
(3S,4S)-1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-4-methylpyrrolidine-3-carboxylic acid
CID 105578656

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-2-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-2-methylpyrrolidine-3-carboxylic acid (CID 79363468) is 1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-2-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-2-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-2-methylpyrrolidine-3-carboxylic acid is CC1C(C(=O)O)CCN1C(=O)Cn1[nH]c(=O)ccc1=O.
What is the InChIKey of 1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-2-methylpyrrolidine-3-carboxylic acid?
The InChIKey is PPWRIVHABDKNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5/c1-7-8(12(19)20)4-5-14(7)11(18)6-15-10(17)3-2-9(16)13-15/h2-3,7-8H,4-6H2,1H3,(H,13,16)(H,19,20).
What are the key properties of 1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-2-methylpyrrolidine-3-carboxylic acid?
1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-2-methylpyrrolidine-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 1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-2-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 79363468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).