(3S,5R)-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylic acid

C7H8F3NO3 — CID 28820562

IUPAC(3S,5R)-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1C[C@@H](C(F)(F)F)CNC1=O
InChIInChI=1S/C7H8F3NO3/c8-7(9,10)3-1-4(6(13)14)5(12)11-2-3/h3-4H,1-2H2,(H,11,12)(H,13,14)/t3-,4+/m1/s1
InChIKeyOZSWOKNGCDMVTN-DMTCNVIQSA-N
MW211.14 g/mol
LogP0.39
Rot. Bonds1

About (3S,5R)-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylic acid

(3S,5R)-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylic acid (PubChem CID 28820562) has the molecular formula C7H8F3NO3 and a molecular weight of 211.14 g/mol. Its IUPAC name is (3S,5R)-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,5R)-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylic acid
PubChem CID28820562
Molecular FormulaC7H8F3NO3
Molecular Weight211.14 g/mol
Exact Mass211.05
IUPAC Name(3S,5R)-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1C[C@@H](C(F)(F)F)CNC1=O
InChIInChI=1S/C7H8F3NO3/c8-7(9,10)3-1-4(6(13)14)5(12)11-2-3/h3-4H,1-2H2,(H,11,12)(H,13,14)/t3-,4+/m1/s1
InChIKeyOZSWOKNGCDMVTN-DMTCNVIQSA-N
XLogP0.39
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.14
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (3S,5R)-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylic acid?
The IUPAC name of (3S,5R)-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylic acid (CID 28820562) is (3S,5R)-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S,5R)-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S,5R)-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylic acid is O=C(O)[C@H]1C[C@@H](C(F)(F)F)CNC1=O.
What is the InChIKey of (3S,5R)-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylic acid?
The InChIKey is OZSWOKNGCDMVTN-DMTCNVIQSA-N. The full InChI is InChI=1S/C7H8F3NO3/c8-7(9,10)3-1-4(6(13)14)5(12)11-2-3/h3-4H,1-2H2,(H,11,12)(H,13,14)/t3-,4+/m1/s1.
What are the key properties of (3S,5R)-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylic acid?
(3S,5R)-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylic acid has a molecular weight of 211.14 g/mol, XLogP of 0.39, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 28820562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).