3-oxo-3-(2,2,3,3,3-pentafluoropropylamino)propanoic acid

C6H6F5NO3 — CID 21072520

IUPAC3-oxo-3-(2,2,3,3,3-pentafluoropropylamino)propanoic acid
SMILESO=C(O)CC(=O)NCC(F)(F)C(F)(F)F
InChIInChI=1S/C6H6F5NO3/c7-5(8,6(9,10)11)2-12-3(13)1-4(14)15/h1-2H2,(H,12,13)(H,14,15)
InChIKeyLBDZSNBHGHGLLD-UHFFFAOYSA-N
MW235.11 g/mol
LogP0.77
Rot. Bonds4

About 3-oxo-3-(2,2,3,3,3-pentafluoropropylamino)propanoic acid

3-oxo-3-(2,2,3,3,3-pentafluoropropylamino)propanoic acid (PubChem CID 21072520) has the molecular formula C6H6F5NO3 and a molecular weight of 235.11 g/mol. Its IUPAC name is 3-oxo-3-(2,2,3,3,3-pentafluoropropylamino)propanoic acid.

Molecular Properties

Compound Name3-oxo-3-(2,2,3,3,3-pentafluoropropylamino)propanoic acid
PubChem CID21072520
Molecular FormulaC6H6F5NO3
Molecular Weight235.11 g/mol
Exact Mass235.03
IUPAC Name3-oxo-3-(2,2,3,3,3-pentafluoropropylamino)propanoic acid
SMILESO=C(O)CC(=O)NCC(F)(F)C(F)(F)F
InChIInChI=1S/C6H6F5NO3/c7-5(8,6(9,10)11)2-12-3(13)1-4(14)15/h1-2H2,(H,12,13)(H,14,15)
InChIKeyLBDZSNBHGHGLLD-UHFFFAOYSA-N
XLogP0.77
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.11
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 3-oxo-3-(2,2,3,3,3-pentafluoropropylamino)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-(2,2,3,3,3-pentafluoropropylamino)propanoic acid?
The IUPAC name of 3-oxo-3-(2,2,3,3,3-pentafluoropropylamino)propanoic acid (CID 21072520) is 3-oxo-3-(2,2,3,3,3-pentafluoropropylamino)propanoic acid.
What is the SMILES notation for 3-oxo-3-(2,2,3,3,3-pentafluoropropylamino)propanoic acid?
The canonical SMILES for 3-oxo-3-(2,2,3,3,3-pentafluoropropylamino)propanoic acid is O=C(O)CC(=O)NCC(F)(F)C(F)(F)F.
What is the InChIKey of 3-oxo-3-(2,2,3,3,3-pentafluoropropylamino)propanoic acid?
The InChIKey is LBDZSNBHGHGLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F5NO3/c7-5(8,6(9,10)11)2-12-3(13)1-4(14)15/h1-2H2,(H,12,13)(H,14,15).
What are the key properties of 3-oxo-3-(2,2,3,3,3-pentafluoropropylamino)propanoic acid?
3-oxo-3-(2,2,3,3,3-pentafluoropropylamino)propanoic acid has a molecular weight of 235.11 g/mol, XLogP of 0.77, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-(2,2,3,3,3-pentafluoropropylamino)propanoic acid is sourced from PubChem (CID 21072520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).