fluoro 4-oxo-4-[2-(propylamino)ethylamino]butanoate

C9H17FN2O3 — CID 178168658

IUPACfluoro 4-oxo-4-[2-(propylamino)ethylamino]butanoate
SMILESCCCNCCNC(=O)CCC(=O)OF
InChIInChI=1S/C9H17FN2O3/c1-2-5-11-6-7-12-8(13)3-4-9(14)15-10/h11H,2-7H2,1H3,(H,12,13)
InChIKeyOYMXMOPSBUELEU-UHFFFAOYSA-N
MW220.24 g/mol
LogP0.31
Rot. Bonds8

About fluoro 4-oxo-4-[2-(propylamino)ethylamino]butanoate

fluoro 4-oxo-4-[2-(propylamino)ethylamino]butanoate (PubChem CID 178168658) has the molecular formula C9H17FN2O3 and a molecular weight of 220.24 g/mol. Its IUPAC name is fluoro 4-oxo-4-[2-(propylamino)ethylamino]butanoate.

Molecular Properties

Compound Namefluoro 4-oxo-4-[2-(propylamino)ethylamino]butanoate
PubChem CID178168658
Molecular FormulaC9H17FN2O3
Molecular Weight220.24 g/mol
Exact Mass220.12
IUPAC Namefluoro 4-oxo-4-[2-(propylamino)ethylamino]butanoate
SMILESCCCNCCNC(=O)CCC(=O)OF
InChIInChI=1S/C9H17FN2O3/c1-2-5-11-6-7-12-8(13)3-4-9(14)15-10/h11H,2-7H2,1H3,(H,12,13)
InChIKeyOYMXMOPSBUELEU-UHFFFAOYSA-N
XLogP0.31
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.24
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 fluoro 4-oxo-4-[2-(propylamino)ethylamino]butanoate?
The IUPAC name of fluoro 4-oxo-4-[2-(propylamino)ethylamino]butanoate (CID 178168658) is fluoro 4-oxo-4-[2-(propylamino)ethylamino]butanoate.
What is the SMILES notation for fluoro 4-oxo-4-[2-(propylamino)ethylamino]butanoate?
The canonical SMILES for fluoro 4-oxo-4-[2-(propylamino)ethylamino]butanoate is CCCNCCNC(=O)CCC(=O)OF.
What is the InChIKey of fluoro 4-oxo-4-[2-(propylamino)ethylamino]butanoate?
The InChIKey is OYMXMOPSBUELEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17FN2O3/c1-2-5-11-6-7-12-8(13)3-4-9(14)15-10/h11H,2-7H2,1H3,(H,12,13).
What are the key properties of fluoro 4-oxo-4-[2-(propylamino)ethylamino]butanoate?
fluoro 4-oxo-4-[2-(propylamino)ethylamino]butanoate has a molecular weight of 220.24 g/mol, XLogP of 0.31, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro 4-oxo-4-[2-(propylamino)ethylamino]butanoate is sourced from PubChem (CID 178168658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).