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

C14H20F3N3O4 — CID 146218409

IUPACmethyl 3-[(2S)-3-methyl-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butoxy]propanoate
SMILESCOC(=O)CCOC[C@@H](Nc1cn[nH]c(=O)c1C(F)(F)F)C(C)C
InChIInChI=1S/C14H20F3N3O4/c1-8(2)10(7-24-5-4-11(21)23-3)19-9-6-18-20-13(22)12(9)14(15,16)17/h6,8,10H,4-5,7H2,1-3H3,(H2,19,20,22)/t10-/m1/s1
InChIKeyUJJMJLWWUKOKQE-SNVBAGLBSA-N
MW351.33 g/mol
LogP1.80
Rot. Bonds8

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

methyl 3-[(2S)-3-methyl-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butoxy]propanoate (PubChem CID 146218409) has the molecular formula C14H20F3N3O4 and a molecular weight of 351.33 g/mol. Its IUPAC name is methyl 3-[(2S)-3-methyl-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butoxy]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2S)-3-methyl-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butoxy]propanoate
PubChem CID146218409
Molecular FormulaC14H20F3N3O4
Molecular Weight351.33 g/mol
Exact Mass351.14
IUPAC Namemethyl 3-[(2S)-3-methyl-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butoxy]propanoate
SMILESCOC(=O)CCOC[C@@H](Nc1cn[nH]c(=O)c1C(F)(F)F)C(C)C
InChIInChI=1S/C14H20F3N3O4/c1-8(2)10(7-24-5-4-11(21)23-3)19-9-6-18-20-13(22)12(9)14(15,16)17/h6,8,10H,4-5,7H2,1-3H3,(H2,19,20,22)/t10-/m1/s1
InChIKeyUJJMJLWWUKOKQE-SNVBAGLBSA-N
XLogP1.80
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 51.80
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)-3-methyl-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butoxy]propanoate?
The IUPAC name of methyl 3-[(2S)-3-methyl-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butoxy]propanoate (CID 146218409) is methyl 3-[(2S)-3-methyl-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butoxy]propanoate.
What is the SMILES notation for methyl 3-[(2S)-3-methyl-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butoxy]propanoate?
The canonical SMILES for methyl 3-[(2S)-3-methyl-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butoxy]propanoate is COC(=O)CCOC[C@@H](Nc1cn[nH]c(=O)c1C(F)(F)F)C(C)C.
What is the InChIKey of methyl 3-[(2S)-3-methyl-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butoxy]propanoate?
The InChIKey is UJJMJLWWUKOKQE-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H20F3N3O4/c1-8(2)10(7-24-5-4-11(21)23-3)19-9-6-18-20-13(22)12(9)14(15,16)17/h6,8,10H,4-5,7H2,1-3H3,(H2,19,20,22)/t10-/m1/s1.
What are the key properties of methyl 3-[(2S)-3-methyl-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butoxy]propanoate?
methyl 3-[(2S)-3-methyl-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butoxy]propanoate has a molecular weight of 351.33 g/mol, XLogP of 1.80, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2S)-3-methyl-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butoxy]propanoate is sourced from PubChem (CID 146218409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).