2-[1-(3,6-dimethylpyridazine-4-carbonyl)-3-methylazetidin-3-yl]oxyacetic acid

C13H17N3O4 — CID 102657299

IUPAC2-[1-(3,6-dimethylpyridazine-4-carbonyl)-3-methylazetidin-3-yl]oxyacetic acid
SMILESCc1cc(C(=O)N2CC(C)(OCC(=O)O)C2)c(C)nn1
InChIInChI=1S/C13H17N3O4/c1-8-4-10(9(2)15-14-8)12(19)16-6-13(3,7-16)20-5-11(17)18/h4H,5-7H2,1-3H3,(H,17,18)
InChIKeySOSBOEBYBGAKFW-UHFFFAOYSA-N
MW279.30 g/mol
LogP0.41
Rot. Bonds4

About 2-[1-(3,6-dimethylpyridazine-4-carbonyl)-3-methylazetidin-3-yl]oxyacetic acid

2-[1-(3,6-dimethylpyridazine-4-carbonyl)-3-methylazetidin-3-yl]oxyacetic acid (PubChem CID 102657299) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 2-[1-(3,6-dimethylpyridazine-4-carbonyl)-3-methylazetidin-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-(3,6-dimethylpyridazine-4-carbonyl)-3-methylazetidin-3-yl]oxyacetic acid
PubChem CID102657299
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name2-[1-(3,6-dimethylpyridazine-4-carbonyl)-3-methylazetidin-3-yl]oxyacetic acid
SMILESCc1cc(C(=O)N2CC(C)(OCC(=O)O)C2)c(C)nn1
InChIInChI=1S/C13H17N3O4/c1-8-4-10(9(2)15-14-8)12(19)16-6-13(3,7-16)20-5-11(17)18/h4H,5-7H2,1-3H3,(H,17,18)
InChIKeySOSBOEBYBGAKFW-UHFFFAOYSA-N
XLogP0.41
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,6-dimethylpyridazine-4-carbonyl)-3-methylazetidin-3-yl]oxyacetic acid?
The IUPAC name of 2-[1-(3,6-dimethylpyridazine-4-carbonyl)-3-methylazetidin-3-yl]oxyacetic acid (CID 102657299) is 2-[1-(3,6-dimethylpyridazine-4-carbonyl)-3-methylazetidin-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-(3,6-dimethylpyridazine-4-carbonyl)-3-methylazetidin-3-yl]oxyacetic acid?
The canonical SMILES for 2-[1-(3,6-dimethylpyridazine-4-carbonyl)-3-methylazetidin-3-yl]oxyacetic acid is Cc1cc(C(=O)N2CC(C)(OCC(=O)O)C2)c(C)nn1.
What is the InChIKey of 2-[1-(3,6-dimethylpyridazine-4-carbonyl)-3-methylazetidin-3-yl]oxyacetic acid?
The InChIKey is SOSBOEBYBGAKFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-8-4-10(9(2)15-14-8)12(19)16-6-13(3,7-16)20-5-11(17)18/h4H,5-7H2,1-3H3,(H,17,18).
What are the key properties of 2-[1-(3,6-dimethylpyridazine-4-carbonyl)-3-methylazetidin-3-yl]oxyacetic acid?
2-[1-(3,6-dimethylpyridazine-4-carbonyl)-3-methylazetidin-3-yl]oxyacetic acid has a molecular weight of 279.30 g/mol, XLogP of 0.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,6-dimethylpyridazine-4-carbonyl)-3-methylazetidin-3-yl]oxyacetic acid is sourced from PubChem (CID 102657299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).