3-[[6-(oxan-4-yl)pyridazin-3-yl]amino]propanoic acid

C12H17N3O3 — CID 116971401

IUPAC3-[[6-(oxan-4-yl)pyridazin-3-yl]amino]propanoic acid
SMILESO=C(O)CCNc1ccc(C2CCOCC2)nn1
InChIInChI=1S/C12H17N3O3/c16-12(17)3-6-13-11-2-1-10(14-15-11)9-4-7-18-8-5-9/h1-2,9H,3-8H2,(H,13,15)(H,16,17)
InChIKeyGUSSQPSVMJBQGW-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.26
Rot. Bonds5

About 3-[[6-(oxan-4-yl)pyridazin-3-yl]amino]propanoic acid

3-[[6-(oxan-4-yl)pyridazin-3-yl]amino]propanoic acid (PubChem CID 116971401) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 3-[[6-(oxan-4-yl)pyridazin-3-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[6-(oxan-4-yl)pyridazin-3-yl]amino]propanoic acid
PubChem CID116971401
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name3-[[6-(oxan-4-yl)pyridazin-3-yl]amino]propanoic acid
SMILESO=C(O)CCNc1ccc(C2CCOCC2)nn1
InChIInChI=1S/C12H17N3O3/c16-12(17)3-6-13-11-2-1-10(14-15-11)9-4-7-18-8-5-9/h1-2,9H,3-8H2,(H,13,15)(H,16,17)
InChIKeyGUSSQPSVMJBQGW-UHFFFAOYSA-N
XLogP1.26
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(oxan-4-yl)pyridazin-3-yl]amino]propanoic acid?
The IUPAC name of 3-[[6-(oxan-4-yl)pyridazin-3-yl]amino]propanoic acid (CID 116971401) is 3-[[6-(oxan-4-yl)pyridazin-3-yl]amino]propanoic acid.
What is the SMILES notation for 3-[[6-(oxan-4-yl)pyridazin-3-yl]amino]propanoic acid?
The canonical SMILES for 3-[[6-(oxan-4-yl)pyridazin-3-yl]amino]propanoic acid is O=C(O)CCNc1ccc(C2CCOCC2)nn1.
What is the InChIKey of 3-[[6-(oxan-4-yl)pyridazin-3-yl]amino]propanoic acid?
The InChIKey is GUSSQPSVMJBQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c16-12(17)3-6-13-11-2-1-10(14-15-11)9-4-7-18-8-5-9/h1-2,9H,3-8H2,(H,13,15)(H,16,17).
What are the key properties of 3-[[6-(oxan-4-yl)pyridazin-3-yl]amino]propanoic acid?
3-[[6-(oxan-4-yl)pyridazin-3-yl]amino]propanoic acid has a molecular weight of 251.29 g/mol, XLogP of 1.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(oxan-4-yl)pyridazin-3-yl]amino]propanoic acid is sourced from PubChem (CID 116971401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).