(2,5-dioxopyrrolidin-1-yl) 2-[(1-fluorocyclooct-2-yne-1-carbonyl)amino]acetate

C15H17FN2O5 — CID 170537138

IUPAC(2,5-dioxopyrrolidin-1-yl) 2-[(1-fluorocyclooct-2-yne-1-carbonyl)amino]acetate
SMILESO=C(CNC(=O)C1(F)C#CCCCCC1)ON1C(=O)CCC1=O
InChIInChI=1S/C15H17FN2O5/c16-15(8-4-2-1-3-5-9-15)14(22)17-10-13(21)23-18-11(19)6-7-12(18)20/h1-4,6-8,10H2,(H,17,22)
InChIKeyZTTGLEUMLNAPLU-UHFFFAOYSA-N
MW324.31 g/mol
LogP0.39
Rot. Bonds4

About (2,5-dioxopyrrolidin-1-yl) 2-[(1-fluorocyclooct-2-yne-1-carbonyl)amino]acetate

(2,5-dioxopyrrolidin-1-yl) 2-[(1-fluorocyclooct-2-yne-1-carbonyl)amino]acetate (PubChem CID 170537138) has the molecular formula C15H17FN2O5 and a molecular weight of 324.31 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2-[(1-fluorocyclooct-2-yne-1-carbonyl)amino]acetate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 2-[(1-fluorocyclooct-2-yne-1-carbonyl)amino]acetate
PubChem CID170537138
Molecular FormulaC15H17FN2O5
Molecular Weight324.31 g/mol
Exact Mass324.11
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 2-[(1-fluorocyclooct-2-yne-1-carbonyl)amino]acetate
SMILESO=C(CNC(=O)C1(F)C#CCCCCC1)ON1C(=O)CCC1=O
InChIInChI=1S/C15H17FN2O5/c16-15(8-4-2-1-3-5-9-15)14(22)17-10-13(21)23-18-11(19)6-7-12(18)20/h1-4,6-8,10H2,(H,17,22)
InChIKeyZTTGLEUMLNAPLU-UHFFFAOYSA-N
XLogP0.39
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.31
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[(1-fluorocyclooct-2-yne-1-carbonyl)amino]acetate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[(1-fluorocyclooct-2-yne-1-carbonyl)amino]acetate (CID 170537138) is (2,5-dioxopyrrolidin-1-yl) 2-[(1-fluorocyclooct-2-yne-1-carbonyl)amino]acetate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2-[(1-fluorocyclooct-2-yne-1-carbonyl)amino]acetate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2-[(1-fluorocyclooct-2-yne-1-carbonyl)amino]acetate is O=C(CNC(=O)C1(F)C#CCCCCC1)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2-[(1-fluorocyclooct-2-yne-1-carbonyl)amino]acetate?
The InChIKey is ZTTGLEUMLNAPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O5/c16-15(8-4-2-1-3-5-9-15)14(22)17-10-13(21)23-18-11(19)6-7-12(18)20/h1-4,6-8,10H2,(H,17,22).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2-[(1-fluorocyclooct-2-yne-1-carbonyl)amino]acetate?
(2,5-dioxopyrrolidin-1-yl) 2-[(1-fluorocyclooct-2-yne-1-carbonyl)amino]acetate has a molecular weight of 324.31 g/mol, XLogP of 0.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 2-[(1-fluorocyclooct-2-yne-1-carbonyl)amino]acetate is sourced from PubChem (CID 170537138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).