(2,5-dioxopyrrolidin-1-yl) 6-[(1-fluorocyclooct-2-yne-1-carbonyl)amino]hexanoate

C19H25FN2O5 — CID 90294373

IUPAC(2,5-dioxopyrrolidin-1-yl) 6-[(1-fluorocyclooct-2-yne-1-carbonyl)amino]hexanoate
SMILESO=C(CCCCCNC(=O)C1(F)C#CCCCCC1)ON1C(=O)CCC1=O
InChIInChI=1S/C19H25FN2O5/c20-19(12-6-2-1-3-7-13-19)18(26)21-14-8-4-5-9-17(25)27-22-15(23)10-11-16(22)24/h1-6,8-12,14H2,(H,21,26)
InChIKeyWCOORMFFUTXGQR-UHFFFAOYSA-N
MW380.42 g/mol
LogP1.95
Rot. Bonds8

About (2,5-dioxopyrrolidin-1-yl) 6-[(1-fluorocyclooct-2-yne-1-carbonyl)amino]hexanoate

(2,5-dioxopyrrolidin-1-yl) 6-[(1-fluorocyclooct-2-yne-1-carbonyl)amino]hexanoate (PubChem CID 90294373) has the molecular formula C19H25FN2O5 and a molecular weight of 380.42 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 6-[(1-fluorocyclooct-2-yne-1-carbonyl)amino]hexanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 6-[(1-fluorocyclooct-2-yne-1-carbonyl)amino]hexanoate
PubChem CID90294373
Molecular FormulaC19H25FN2O5
Molecular Weight380.42 g/mol
Exact Mass380.17
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 6-[(1-fluorocyclooct-2-yne-1-carbonyl)amino]hexanoate
SMILESO=C(CCCCCNC(=O)C1(F)C#CCCCCC1)ON1C(=O)CCC1=O
InChIInChI=1S/C19H25FN2O5/c20-19(12-6-2-1-3-7-13-19)18(26)21-14-8-4-5-9-17(25)27-22-15(23)10-11-16(22)24/h1-6,8-12,14H2,(H,21,26)
InChIKeyWCOORMFFUTXGQR-UHFFFAOYSA-N
XLogP1.95
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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) 6-[(1-fluorocyclooct-2-yne-1-carbonyl)amino]hexanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[(1-fluorocyclooct-2-yne-1-carbonyl)amino]hexanoate (CID 90294373) is (2,5-dioxopyrrolidin-1-yl) 6-[(1-fluorocyclooct-2-yne-1-carbonyl)amino]hexanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 6-[(1-fluorocyclooct-2-yne-1-carbonyl)amino]hexanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 6-[(1-fluorocyclooct-2-yne-1-carbonyl)amino]hexanoate is O=C(CCCCCNC(=O)C1(F)C#CCCCCC1)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 6-[(1-fluorocyclooct-2-yne-1-carbonyl)amino]hexanoate?
The InChIKey is WCOORMFFUTXGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN2O5/c20-19(12-6-2-1-3-7-13-19)18(26)21-14-8-4-5-9-17(25)27-22-15(23)10-11-16(22)24/h1-6,8-12,14H2,(H,21,26).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 6-[(1-fluorocyclooct-2-yne-1-carbonyl)amino]hexanoate?
(2,5-dioxopyrrolidin-1-yl) 6-[(1-fluorocyclooct-2-yne-1-carbonyl)amino]hexanoate has a molecular weight of 380.42 g/mol, XLogP of 1.95, 8 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) 6-[(1-fluorocyclooct-2-yne-1-carbonyl)amino]hexanoate is sourced from PubChem (CID 90294373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).