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

C13H18F3N3O4 — CID 146218078

IUPACmethyl 3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butoxy]propanoate
SMILESCC[C@@H](COCCC(=O)OC)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C13H18F3N3O4/c1-3-8(7-23-5-4-10(20)22-2)18-9-6-17-19-12(21)11(9)13(14,15)16/h6,8H,3-5,7H2,1-2H3,(H2,18,19,21)/t8-/m0/s1
InChIKeyFAPCEZCDANOVTD-QMMMGPOBSA-N
MW337.30 g/mol
LogP1.56
Rot. Bonds8

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

methyl 3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butoxy]propanoate (PubChem CID 146218078) has the molecular formula C13H18F3N3O4 and a molecular weight of 337.30 g/mol. Its IUPAC name is methyl 3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butoxy]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butoxy]propanoate
PubChem CID146218078
Molecular FormulaC13H18F3N3O4
Molecular Weight337.30 g/mol
Exact Mass337.12
IUPAC Namemethyl 3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butoxy]propanoate
SMILESCC[C@@H](COCCC(=O)OC)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C13H18F3N3O4/c1-3-8(7-23-5-4-10(20)22-2)18-9-6-17-19-12(21)11(9)13(14,15)16/h6,8H,3-5,7H2,1-2H3,(H2,18,19,21)/t8-/m0/s1
InChIKeyFAPCEZCDANOVTD-QMMMGPOBSA-N
XLogP1.56
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.30
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butoxy]propanoate?
The IUPAC name of methyl 3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butoxy]propanoate (CID 146218078) is methyl 3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butoxy]propanoate.
What is the SMILES notation for methyl 3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butoxy]propanoate?
The canonical SMILES for methyl 3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butoxy]propanoate is CC[C@@H](COCCC(=O)OC)Nc1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of methyl 3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butoxy]propanoate?
The InChIKey is FAPCEZCDANOVTD-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H18F3N3O4/c1-3-8(7-23-5-4-10(20)22-2)18-9-6-17-19-12(21)11(9)13(14,15)16/h6,8H,3-5,7H2,1-2H3,(H2,18,19,21)/t8-/m0/s1.
What are the key properties of methyl 3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butoxy]propanoate?
methyl 3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butoxy]propanoate has a molecular weight of 337.30 g/mol, XLogP of 1.56, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butoxy]propanoate is sourced from PubChem (CID 146218078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).