methyl 3-[(2S)-3-methoxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoate

C13H18F3N3O5 — CID 146218266

IUPACmethyl 3-[(2S)-3-methoxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoate
SMILESCOC[C@@H](COCCC(=O)OC)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C13H18F3N3O5/c1-22-6-8(7-24-4-3-10(20)23-2)18-9-5-17-19-12(21)11(9)13(14,15)16/h5,8H,3-4,6-7H2,1-2H3,(H2,18,19,21)/t8-/m0/s1
InChIKeyZNZVBMDEECYRRD-QMMMGPOBSA-N
MW353.30 g/mol
LogP0.80
Rot. Bonds9

About methyl 3-[(2S)-3-methoxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoate

methyl 3-[(2S)-3-methoxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoate (PubChem CID 146218266) has the molecular formula C13H18F3N3O5 and a molecular weight of 353.30 g/mol. Its IUPAC name is methyl 3-[(2S)-3-methoxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2S)-3-methoxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoate
PubChem CID146218266
Molecular FormulaC13H18F3N3O5
Molecular Weight353.30 g/mol
Exact Mass353.12
IUPAC Namemethyl 3-[(2S)-3-methoxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoate
SMILESCOC[C@@H](COCCC(=O)OC)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C13H18F3N3O5/c1-22-6-8(7-24-4-3-10(20)23-2)18-9-5-17-19-12(21)11(9)13(14,15)16/h5,8H,3-4,6-7H2,1-2H3,(H2,18,19,21)/t8-/m0/s1
InChIKeyZNZVBMDEECYRRD-QMMMGPOBSA-N
XLogP0.80
TPSA102.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.30
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 methyl 3-[(2S)-3-methoxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoate?
The IUPAC name of methyl 3-[(2S)-3-methoxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoate (CID 146218266) is methyl 3-[(2S)-3-methoxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoate.
What is the SMILES notation for methyl 3-[(2S)-3-methoxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoate?
The canonical SMILES for methyl 3-[(2S)-3-methoxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoate is COC[C@@H](COCCC(=O)OC)Nc1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of methyl 3-[(2S)-3-methoxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoate?
The InChIKey is ZNZVBMDEECYRRD-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H18F3N3O5/c1-22-6-8(7-24-4-3-10(20)23-2)18-9-5-17-19-12(21)11(9)13(14,15)16/h5,8H,3-4,6-7H2,1-2H3,(H2,18,19,21)/t8-/m0/s1.
What are the key properties of methyl 3-[(2S)-3-methoxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoate?
methyl 3-[(2S)-3-methoxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoate has a molecular weight of 353.30 g/mol, XLogP of 0.80, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2S)-3-methoxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoate is sourced from PubChem (CID 146218266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).