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

C19H27FN2O5 — CID 144669696

IUPAC(2,5-dioxopyrrolidin-1-yl) 6-[(1-fluorocyclooct-2-yne-1-carbonyl)amino]hexanoate;molecular hydrogen
SMILESO=C(CCCCCNC(=O)C1(F)C#CCCCCC1)ON1C(=O)CCC1=O.[H][H]
InChIInChI=1S/C19H25FN2O5.H2/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);1H
InChIKeyITNOHECQFYALQN-UHFFFAOYSA-N
MW382.43 g/mol
LogP2.19
Rot. Bonds8

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

(2,5-dioxopyrrolidin-1-yl) 6-[(1-fluorocyclooct-2-yne-1-carbonyl)amino]hexanoate;molecular hydrogen (PubChem CID 144669696) has the molecular formula C19H27FN2O5 and a molecular weight of 382.43 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 6-[(1-fluorocyclooct-2-yne-1-carbonyl)amino]hexanoate;molecular hydrogen.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 6-[(1-fluorocyclooct-2-yne-1-carbonyl)amino]hexanoate;molecular hydrogen
PubChem CID144669696
Molecular FormulaC19H27FN2O5
Molecular Weight382.43 g/mol
Exact Mass382.19
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 6-[(1-fluorocyclooct-2-yne-1-carbonyl)amino]hexanoate;molecular hydrogen
SMILESO=C(CCCCCNC(=O)C1(F)C#CCCCCC1)ON1C(=O)CCC1=O.[H][H]
InChIInChI=1S/C19H25FN2O5.H2/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);1H
InChIKeyITNOHECQFYALQN-UHFFFAOYSA-N
XLogP2.19
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.43
LogP ≤ 52.19
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;molecular hydrogen?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[(1-fluorocyclooct-2-yne-1-carbonyl)amino]hexanoate;molecular hydrogen (CID 144669696) is (2,5-dioxopyrrolidin-1-yl) 6-[(1-fluorocyclooct-2-yne-1-carbonyl)amino]hexanoate;molecular hydrogen.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 6-[(1-fluorocyclooct-2-yne-1-carbonyl)amino]hexanoate;molecular hydrogen?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 6-[(1-fluorocyclooct-2-yne-1-carbonyl)amino]hexanoate;molecular hydrogen is O=C(CCCCCNC(=O)C1(F)C#CCCCCC1)ON1C(=O)CCC1=O.[H][H].
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 6-[(1-fluorocyclooct-2-yne-1-carbonyl)amino]hexanoate;molecular hydrogen?
The InChIKey is ITNOHECQFYALQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN2O5.H2/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);1H.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 6-[(1-fluorocyclooct-2-yne-1-carbonyl)amino]hexanoate;molecular hydrogen?
(2,5-dioxopyrrolidin-1-yl) 6-[(1-fluorocyclooct-2-yne-1-carbonyl)amino]hexanoate;molecular hydrogen has a molecular weight of 382.43 g/mol, XLogP of 2.19, 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;molecular hydrogen is sourced from PubChem (CID 144669696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).