4-oxo-4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]butanoic acid

C9H13F3N2O5 — CID 63826739

IUPAC4-oxo-4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]butanoic acid
SMILESO=C(O)CCC(=O)NC(=O)NCCOCC(F)(F)F
InChIInChI=1S/C9H13F3N2O5/c10-9(11,12)5-19-4-3-13-8(18)14-6(15)1-2-7(16)17/h1-5H2,(H,16,17)(H2,13,14,15,18)
InChIKeyOKUVSXWYQQJRGJ-UHFFFAOYSA-N
MW286.21 g/mol
LogP0.26
Rot. Bonds7

About 4-oxo-4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]butanoic acid

4-oxo-4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]butanoic acid (PubChem CID 63826739) has the molecular formula C9H13F3N2O5 and a molecular weight of 286.21 g/mol. Its IUPAC name is 4-oxo-4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]butanoic acid
PubChem CID63826739
Molecular FormulaC9H13F3N2O5
Molecular Weight286.21 g/mol
Exact Mass286.08
IUPAC Name4-oxo-4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]butanoic acid
SMILESO=C(O)CCC(=O)NC(=O)NCCOCC(F)(F)F
InChIInChI=1S/C9H13F3N2O5/c10-9(11,12)5-19-4-3-13-8(18)14-6(15)1-2-7(16)17/h1-5H2,(H,16,17)(H2,13,14,15,18)
InChIKeyOKUVSXWYQQJRGJ-UHFFFAOYSA-N
XLogP0.26
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 50.26
H-Bond Donors ≤ 53
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 4-oxo-4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]butanoic acid?
The IUPAC name of 4-oxo-4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]butanoic acid (CID 63826739) is 4-oxo-4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]butanoic acid.
What is the SMILES notation for 4-oxo-4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]butanoic acid?
The canonical SMILES for 4-oxo-4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]butanoic acid is O=C(O)CCC(=O)NC(=O)NCCOCC(F)(F)F.
What is the InChIKey of 4-oxo-4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]butanoic acid?
The InChIKey is OKUVSXWYQQJRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O5/c10-9(11,12)5-19-4-3-13-8(18)14-6(15)1-2-7(16)17/h1-5H2,(H,16,17)(H2,13,14,15,18).
What are the key properties of 4-oxo-4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]butanoic acid?
4-oxo-4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]butanoic acid has a molecular weight of 286.21 g/mol, XLogP of 0.26, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]butanoic acid is sourced from PubChem (CID 63826739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).