(2,5-dioxopyrrolidin-1-yl) 3-[[1-[2-(2-(18F)fluoroethoxy)ethyl]triazol-4-yl]methoxy]propanoate

C14H19FN4O6 — CID 59470497

IUPAC(2,5-dioxopyrrolidin-1-yl) 3-[[1-[2-(2-(18F)fluoroethoxy)ethyl]triazol-4-yl]methoxy]propanoate
SMILESO=C(CCOCc1cn(CCOCC[18F])nn1)ON1C(=O)CCC1=O
InChIInChI=1S/C14H19FN4O6/c15-4-7-23-8-5-18-9-11(16-17-18)10-24-6-3-14(22)25-19-12(20)1-2-13(19)21/h9H,1-8,10H2/i15-1
InChIKeyLPYNTJYVHDHEHI-HUYCHCPVSA-N
MW357.33 g/mol
LogP-0.22
Rot. Bonds11

About (2,5-dioxopyrrolidin-1-yl) 3-[[1-[2-(2-(18F)fluoroethoxy)ethyl]triazol-4-yl]methoxy]propanoate

(2,5-dioxopyrrolidin-1-yl) 3-[[1-[2-(2-(18F)fluoroethoxy)ethyl]triazol-4-yl]methoxy]propanoate (PubChem CID 59470497) has the molecular formula C14H19FN4O6 and a molecular weight of 357.33 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-[[1-[2-(2-(18F)fluoroethoxy)ethyl]triazol-4-yl]methoxy]propanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 3-[[1-[2-(2-(18F)fluoroethoxy)ethyl]triazol-4-yl]methoxy]propanoate
PubChem CID59470497
Molecular FormulaC14H19FN4O6
Molecular Weight357.33 g/mol
Exact Mass357.13
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 3-[[1-[2-(2-(18F)fluoroethoxy)ethyl]triazol-4-yl]methoxy]propanoate
SMILESO=C(CCOCc1cn(CCOCC[18F])nn1)ON1C(=O)CCC1=O
InChIInChI=1S/C14H19FN4O6/c15-4-7-23-8-5-18-9-11(16-17-18)10-24-6-3-14(22)25-19-12(20)1-2-13(19)21/h9H,1-8,10H2/i15-1
InChIKeyLPYNTJYVHDHEHI-HUYCHCPVSA-N
XLogP-0.22
TPSA112.85 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.33
LogP ≤ 5-0.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[[1-[2-(2-(18F)fluoroethoxy)ethyl]triazol-4-yl]methoxy]propanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[[1-[2-(2-(18F)fluoroethoxy)ethyl]triazol-4-yl]methoxy]propanoate (CID 59470497) is (2,5-dioxopyrrolidin-1-yl) 3-[[1-[2-(2-(18F)fluoroethoxy)ethyl]triazol-4-yl]methoxy]propanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-[[1-[2-(2-(18F)fluoroethoxy)ethyl]triazol-4-yl]methoxy]propanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-[[1-[2-(2-(18F)fluoroethoxy)ethyl]triazol-4-yl]methoxy]propanoate is O=C(CCOCc1cn(CCOCC[18F])nn1)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-[[1-[2-(2-(18F)fluoroethoxy)ethyl]triazol-4-yl]methoxy]propanoate?
The InChIKey is LPYNTJYVHDHEHI-HUYCHCPVSA-N. The full InChI is InChI=1S/C14H19FN4O6/c15-4-7-23-8-5-18-9-11(16-17-18)10-24-6-3-14(22)25-19-12(20)1-2-13(19)21/h9H,1-8,10H2/i15-1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-[[1-[2-(2-(18F)fluoroethoxy)ethyl]triazol-4-yl]methoxy]propanoate?
(2,5-dioxopyrrolidin-1-yl) 3-[[1-[2-(2-(18F)fluoroethoxy)ethyl]triazol-4-yl]methoxy]propanoate has a molecular weight of 357.33 g/mol, XLogP of -0.22, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 3-[[1-[2-(2-(18F)fluoroethoxy)ethyl]triazol-4-yl]methoxy]propanoate is sourced from PubChem (CID 59470497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).