(5S)-2-oxo-5-(trifluoromethyl)piperidine-1,3-dicarboxylic acid

C8H8F3NO5 — CID 170340177

IUPAC(5S)-2-oxo-5-(trifluoromethyl)piperidine-1,3-dicarboxylic acid
SMILESO=C(O)C1C[C@H](C(F)(F)F)CN(C(=O)O)C1=O
InChIInChI=1S/C8H8F3NO5/c9-8(10,11)3-1-4(6(14)15)5(13)12(2-3)7(16)17/h3-4H,1-2H2,(H,14,15)(H,16,17)/t3-,4?/m0/s1
InChIKeyXPADLOZDOLPLMI-WUCPZUCCSA-N
MW255.15 g/mol
LogP0.78
Rot. Bonds1

About (5S)-2-oxo-5-(trifluoromethyl)piperidine-1,3-dicarboxylic acid

(5S)-2-oxo-5-(trifluoromethyl)piperidine-1,3-dicarboxylic acid (PubChem CID 170340177) has the molecular formula C8H8F3NO5 and a molecular weight of 255.15 g/mol. Its IUPAC name is (5S)-2-oxo-5-(trifluoromethyl)piperidine-1,3-dicarboxylic acid.

Molecular Properties

Compound Name(5S)-2-oxo-5-(trifluoromethyl)piperidine-1,3-dicarboxylic acid
PubChem CID170340177
Molecular FormulaC8H8F3NO5
Molecular Weight255.15 g/mol
Exact Mass255.04
IUPAC Name(5S)-2-oxo-5-(trifluoromethyl)piperidine-1,3-dicarboxylic acid
SMILESO=C(O)C1C[C@H](C(F)(F)F)CN(C(=O)O)C1=O
InChIInChI=1S/C8H8F3NO5/c9-8(10,11)3-1-4(6(14)15)5(13)12(2-3)7(16)17/h3-4H,1-2H2,(H,14,15)(H,16,17)/t3-,4?/m0/s1
InChIKeyXPADLOZDOLPLMI-WUCPZUCCSA-N
XLogP0.78
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.15
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5S)-2-oxo-5-(trifluoromethyl)piperidine-1,3-dicarboxylic 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 (5S)-2-oxo-5-(trifluoromethyl)piperidine-1,3-dicarboxylic acid?
The IUPAC name of (5S)-2-oxo-5-(trifluoromethyl)piperidine-1,3-dicarboxylic acid (CID 170340177) is (5S)-2-oxo-5-(trifluoromethyl)piperidine-1,3-dicarboxylic acid.
What is the SMILES notation for (5S)-2-oxo-5-(trifluoromethyl)piperidine-1,3-dicarboxylic acid?
The canonical SMILES for (5S)-2-oxo-5-(trifluoromethyl)piperidine-1,3-dicarboxylic acid is O=C(O)C1C[C@H](C(F)(F)F)CN(C(=O)O)C1=O.
What is the InChIKey of (5S)-2-oxo-5-(trifluoromethyl)piperidine-1,3-dicarboxylic acid?
The InChIKey is XPADLOZDOLPLMI-WUCPZUCCSA-N. The full InChI is InChI=1S/C8H8F3NO5/c9-8(10,11)3-1-4(6(14)15)5(13)12(2-3)7(16)17/h3-4H,1-2H2,(H,14,15)(H,16,17)/t3-,4?/m0/s1.
What are the key properties of (5S)-2-oxo-5-(trifluoromethyl)piperidine-1,3-dicarboxylic acid?
(5S)-2-oxo-5-(trifluoromethyl)piperidine-1,3-dicarboxylic acid has a molecular weight of 255.15 g/mol, XLogP of 0.78, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-oxo-5-(trifluoromethyl)piperidine-1,3-dicarboxylic acid is sourced from PubChem (CID 170340177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).