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

C13H18F3N3O5 — CID 146218144

IUPACmethyl 3-[(2R,3R)-3-hydroxy-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@@H](C)O
InChIInChI=1S/C13H18F3N3O5/c1-7(20)9(6-24-4-3-10(21)23-2)18-8-5-17-19-12(22)11(8)13(14,15)16/h5,7,9,20H,3-4,6H2,1-2H3,(H2,18,19,22)/t7-,9-/m1/s1
InChIKeyYMFQDKICMQSPDR-VXNVDRBHSA-N
MW353.30 g/mol
LogP0.53
Rot. Bonds8

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

methyl 3-[(2R,3R)-3-hydroxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butoxy]propanoate (PubChem CID 146218144) has the molecular formula C13H18F3N3O5 and a molecular weight of 353.30 g/mol. Its IUPAC name is methyl 3-[(2R,3R)-3-hydroxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butoxy]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2R,3R)-3-hydroxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butoxy]propanoate
PubChem CID146218144
Molecular FormulaC13H18F3N3O5
Molecular Weight353.30 g/mol
Exact Mass353.12
IUPAC Namemethyl 3-[(2R,3R)-3-hydroxy-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@@H](C)O
InChIInChI=1S/C13H18F3N3O5/c1-7(20)9(6-24-4-3-10(21)23-2)18-8-5-17-19-12(22)11(8)13(14,15)16/h5,7,9,20H,3-4,6H2,1-2H3,(H2,18,19,22)/t7-,9-/m1/s1
InChIKeyYMFQDKICMQSPDR-VXNVDRBHSA-N
XLogP0.53
TPSA113.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.30
LogP ≤ 50.53
H-Bond Donors ≤ 53
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-[(2R,3R)-3-hydroxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butoxy]propanoate?
The IUPAC name of methyl 3-[(2R,3R)-3-hydroxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butoxy]propanoate (CID 146218144) is methyl 3-[(2R,3R)-3-hydroxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butoxy]propanoate.
What is the SMILES notation for methyl 3-[(2R,3R)-3-hydroxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butoxy]propanoate?
The canonical SMILES for methyl 3-[(2R,3R)-3-hydroxy-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@@H](C)O.
What is the InChIKey of methyl 3-[(2R,3R)-3-hydroxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butoxy]propanoate?
The InChIKey is YMFQDKICMQSPDR-VXNVDRBHSA-N. The full InChI is InChI=1S/C13H18F3N3O5/c1-7(20)9(6-24-4-3-10(21)23-2)18-8-5-17-19-12(22)11(8)13(14,15)16/h5,7,9,20H,3-4,6H2,1-2H3,(H2,18,19,22)/t7-,9-/m1/s1.
What are the key properties of methyl 3-[(2R,3R)-3-hydroxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butoxy]propanoate?
methyl 3-[(2R,3R)-3-hydroxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butoxy]propanoate has a molecular weight of 353.30 g/mol, XLogP of 0.53, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2R,3R)-3-hydroxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butoxy]propanoate is sourced from PubChem (CID 146218144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).