3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoic acid

C11H13F3N2O5 — CID 167173506

IUPAC3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoic acid
SMILESC[C@@H](COCCC(=O)O)Oc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C11H13F3N2O5/c1-6(5-20-3-2-8(17)18)21-7-4-15-16-10(19)9(7)11(12,13)14/h4,6H,2-3,5H2,1H3,(H,16,19)(H,17,18)/t6-/m0/s1
InChIKeyMCMPTSLHMWBOPS-LURJTMIESA-N
MW310.23 g/mol
LogP1.05
Rot. Bonds7

About 3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoic acid

3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoic acid (PubChem CID 167173506) has the molecular formula C11H13F3N2O5 and a molecular weight of 310.23 g/mol. Its IUPAC name is 3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoic acid.

Molecular Properties

Compound Name3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoic acid
PubChem CID167173506
Molecular FormulaC11H13F3N2O5
Molecular Weight310.23 g/mol
Exact Mass310.08
IUPAC Name3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoic acid
SMILESC[C@@H](COCCC(=O)O)Oc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C11H13F3N2O5/c1-6(5-20-3-2-8(17)18)21-7-4-15-16-10(19)9(7)11(12,13)14/h4,6H,2-3,5H2,1H3,(H,16,19)(H,17,18)/t6-/m0/s1
InChIKeyMCMPTSLHMWBOPS-LURJTMIESA-N
XLogP1.05
TPSA101.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.23
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoic acid?
The IUPAC name of 3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoic acid (CID 167173506) is 3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoic acid.
What is the SMILES notation for 3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoic acid?
The canonical SMILES for 3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoic acid is C[C@@H](COCCC(=O)O)Oc1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of 3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoic acid?
The InChIKey is MCMPTSLHMWBOPS-LURJTMIESA-N. The full InChI is InChI=1S/C11H13F3N2O5/c1-6(5-20-3-2-8(17)18)21-7-4-15-16-10(19)9(7)11(12,13)14/h4,6H,2-3,5H2,1H3,(H,16,19)(H,17,18)/t6-/m0/s1.
What are the key properties of 3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoic acid?
3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoic acid has a molecular weight of 310.23 g/mol, XLogP of 1.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoic acid is sourced from PubChem (CID 167173506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).