3-oxo-5-[(2,2,2-trifluoroacetyl)amino]pentanoic acid

C7H8F3NO4 — CID 142734396

IUPAC3-oxo-5-[(2,2,2-trifluoroacetyl)amino]pentanoic acid
SMILESO=C(O)CC(=O)CCNC(=O)C(F)(F)F
InChIInChI=1S/C7H8F3NO4/c8-7(9,10)6(15)11-2-1-4(12)3-5(13)14/h1-3H2,(H,11,15)(H,13,14)
InChIKeySTVUYZGKESCTBO-UHFFFAOYSA-N
MW227.14 g/mol
LogP0.10
Rot. Bonds5

About 3-oxo-5-[(2,2,2-trifluoroacetyl)amino]pentanoic acid

3-oxo-5-[(2,2,2-trifluoroacetyl)amino]pentanoic acid (PubChem CID 142734396) has the molecular formula C7H8F3NO4 and a molecular weight of 227.14 g/mol. Its IUPAC name is 3-oxo-5-[(2,2,2-trifluoroacetyl)amino]pentanoic acid.

Molecular Properties

Compound Name3-oxo-5-[(2,2,2-trifluoroacetyl)amino]pentanoic acid
PubChem CID142734396
Molecular FormulaC7H8F3NO4
Molecular Weight227.14 g/mol
Exact Mass227.04
IUPAC Name3-oxo-5-[(2,2,2-trifluoroacetyl)amino]pentanoic acid
SMILESO=C(O)CC(=O)CCNC(=O)C(F)(F)F
InChIInChI=1S/C7H8F3NO4/c8-7(9,10)6(15)11-2-1-4(12)3-5(13)14/h1-3H2,(H,11,15)(H,13,14)
InChIKeySTVUYZGKESCTBO-UHFFFAOYSA-N
XLogP0.10
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.14
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-5-[(2,2,2-trifluoroacetyl)amino]pentanoic acid?
The IUPAC name of 3-oxo-5-[(2,2,2-trifluoroacetyl)amino]pentanoic acid (CID 142734396) is 3-oxo-5-[(2,2,2-trifluoroacetyl)amino]pentanoic acid.
What is the SMILES notation for 3-oxo-5-[(2,2,2-trifluoroacetyl)amino]pentanoic acid?
The canonical SMILES for 3-oxo-5-[(2,2,2-trifluoroacetyl)amino]pentanoic acid is O=C(O)CC(=O)CCNC(=O)C(F)(F)F.
What is the InChIKey of 3-oxo-5-[(2,2,2-trifluoroacetyl)amino]pentanoic acid?
The InChIKey is STVUYZGKESCTBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3NO4/c8-7(9,10)6(15)11-2-1-4(12)3-5(13)14/h1-3H2,(H,11,15)(H,13,14).
What are the key properties of 3-oxo-5-[(2,2,2-trifluoroacetyl)amino]pentanoic acid?
3-oxo-5-[(2,2,2-trifluoroacetyl)amino]pentanoic acid has a molecular weight of 227.14 g/mol, XLogP of 0.10, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-5-[(2,2,2-trifluoroacetyl)amino]pentanoic acid is sourced from PubChem (CID 142734396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).