methyl 1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidine-3-carboxylate

C13H17N3O5 — CID 78921102

IUPACmethyl 1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(C(=O)Cn2[nH]c(=O)ccc2=O)C1
InChIInChI=1S/C13H17N3O5/c1-21-13(20)9-3-2-6-15(7-9)12(19)8-16-11(18)5-4-10(17)14-16/h4-5,9H,2-3,6-8H2,1H3,(H,14,17)
InChIKeyXPRXDQMGUXBZIZ-UHFFFAOYSA-N
MW295.29 g/mol
LogP-1.05
Rot. Bonds3

About methyl 1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidine-3-carboxylate

methyl 1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidine-3-carboxylate (PubChem CID 78921102) has the molecular formula C13H17N3O5 and a molecular weight of 295.29 g/mol. Its IUPAC name is methyl 1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidine-3-carboxylate
PubChem CID78921102
Molecular FormulaC13H17N3O5
Molecular Weight295.29 g/mol
Exact Mass295.12
IUPAC Namemethyl 1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(C(=O)Cn2[nH]c(=O)ccc2=O)C1
InChIInChI=1S/C13H17N3O5/c1-21-13(20)9-3-2-6-15(7-9)12(19)8-16-11(18)5-4-10(17)14-16/h4-5,9H,2-3,6-8H2,1H3,(H,14,17)
InChIKeyXPRXDQMGUXBZIZ-UHFFFAOYSA-N
XLogP-1.05
TPSA101.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 5-1.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (3S)-1-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]piperidine-3-carboxylate
CID 1285519
ethyl (3R)-1-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]piperidine-3-carboxylate
CID 1285520
ethyl 1-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]piperidine-3-carboxylate
CID 3800103
1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidine-3-carboxylic acid
CID 43355778
methyl 1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidine-4-carboxylate
CID 43404797
1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-3-methylpiperidine-3-carboxylic acid
CID 63133968
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
(3R)-1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidine-3-carboxylic acid
CID 81119629
(3S)-1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidine-3-carboxylic acid
CID 81125302
5-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-4-methylpentanoic acid
CID 82010479
5-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-2-methylpentanoic acid
CID 104681893

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidine-3-carboxylate?
The IUPAC name of methyl 1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidine-3-carboxylate (CID 78921102) is methyl 1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidine-3-carboxylate.
What is the SMILES notation for methyl 1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidine-3-carboxylate?
The canonical SMILES for methyl 1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidine-3-carboxylate is COC(=O)C1CCCN(C(=O)Cn2[nH]c(=O)ccc2=O)C1.
What is the InChIKey of methyl 1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidine-3-carboxylate?
The InChIKey is XPRXDQMGUXBZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5/c1-21-13(20)9-3-2-6-15(7-9)12(19)8-16-11(18)5-4-10(17)14-16/h4-5,9H,2-3,6-8H2,1H3,(H,14,17).
What are the key properties of methyl 1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidine-3-carboxylate?
methyl 1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidine-3-carboxylate has a molecular weight of 295.29 g/mol, XLogP of -1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidine-3-carboxylate is sourced from PubChem (CID 78921102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).