(2S,3S)-1-ethyl-6-oxo-2-(trifluoromethyl)piperidine-3-carboxylic acid

C9H12F3NO3 — CID 96592386

IUPAC(2S,3S)-1-ethyl-6-oxo-2-(trifluoromethyl)piperidine-3-carboxylic acid
SMILESCCN1C(=O)CC[C@H](C(=O)O)[C@H]1C(F)(F)F
InChIInChI=1S/C9H12F3NO3/c1-2-13-6(14)4-3-5(8(15)16)7(13)9(10,11)12/h5,7H,2-4H2,1H3,(H,15,16)/t5-,7-/m0/s1
InChIKeyUGNSCIBMGISMPE-FSPLSTOPSA-N
MW239.19 g/mol
LogP1.26
Rot. Bonds2

About (2S,3S)-1-ethyl-6-oxo-2-(trifluoromethyl)piperidine-3-carboxylic acid

(2S,3S)-1-ethyl-6-oxo-2-(trifluoromethyl)piperidine-3-carboxylic acid (PubChem CID 96592386) has the molecular formula C9H12F3NO3 and a molecular weight of 239.19 g/mol. Its IUPAC name is (2S,3S)-1-ethyl-6-oxo-2-(trifluoromethyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-1-ethyl-6-oxo-2-(trifluoromethyl)piperidine-3-carboxylic acid
PubChem CID96592386
Molecular FormulaC9H12F3NO3
Molecular Weight239.19 g/mol
Exact Mass239.08
IUPAC Name(2S,3S)-1-ethyl-6-oxo-2-(trifluoromethyl)piperidine-3-carboxylic acid
SMILESCCN1C(=O)CC[C@H](C(=O)O)[C@H]1C(F)(F)F
InChIInChI=1S/C9H12F3NO3/c1-2-13-6(14)4-3-5(8(15)16)7(13)9(10,11)12/h5,7H,2-4H2,1H3,(H,15,16)/t5-,7-/m0/s1
InChIKeyUGNSCIBMGISMPE-FSPLSTOPSA-N
XLogP1.26
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.19
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-1-ethyl-5-oxopyrrolidine-2-carboxylic acid
CID 59309467
1-ethyl-5-oxopyrrolidine-2-carboxylic acid
CID 19002576
(2S,3R)-2-(2-chlorophenyl)-1-ethyl-6-oxopiperidine-3-carboxylic acid
CID 51982847
(2S,3S)-1-ethyl-2-(trifluoromethyl)azepane-3-carboxylic acid
CID 96592346
2-[3-(difluoromethyl)phenyl]-1-ethyl-6-oxopiperidine-3-carboxylic acid
CID 115528867
(5R)-1-ethyl-5-methylpyrrolidin-2-one
CID 122427829
5-amino-1-ethyl-6-methylpiperidin-2-one
CID 83682095
2-(1,5-dimethylpyrazol-4-yl)-1-ethyl-6-oxopiperidine-3-carboxylic acid
CID 79584605
(1R,2S,3R)-3-ethyl-2-methyl-4-oxocyclohexane-1-carboxylic acid
CID 130777487
2-(1,3-benzodioxol-5-yl)-1-ethyl-6-oxopiperidine-3-carboxylic acid
CID 23345224
(2S,3S)-1-(2-methoxyethyl)-6-oxo-2-[2-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid
CID 95276734
1-ethyl-5-(hydroxymethyl)pyrrolidin-2-one
CID 59752136

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-ethyl-6-oxo-2-(trifluoromethyl)piperidine-3-carboxylic acid?
The IUPAC name of (2S,3S)-1-ethyl-6-oxo-2-(trifluoromethyl)piperidine-3-carboxylic acid (CID 96592386) is (2S,3S)-1-ethyl-6-oxo-2-(trifluoromethyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S)-1-ethyl-6-oxo-2-(trifluoromethyl)piperidine-3-carboxylic acid?
The canonical SMILES for (2S,3S)-1-ethyl-6-oxo-2-(trifluoromethyl)piperidine-3-carboxylic acid is CCN1C(=O)CC[C@H](C(=O)O)[C@H]1C(F)(F)F.
What is the InChIKey of (2S,3S)-1-ethyl-6-oxo-2-(trifluoromethyl)piperidine-3-carboxylic acid?
The InChIKey is UGNSCIBMGISMPE-FSPLSTOPSA-N. The full InChI is InChI=1S/C9H12F3NO3/c1-2-13-6(14)4-3-5(8(15)16)7(13)9(10,11)12/h5,7H,2-4H2,1H3,(H,15,16)/t5-,7-/m0/s1.
What are the key properties of (2S,3S)-1-ethyl-6-oxo-2-(trifluoromethyl)piperidine-3-carboxylic acid?
(2S,3S)-1-ethyl-6-oxo-2-(trifluoromethyl)piperidine-3-carboxylic acid has a molecular weight of 239.19 g/mol, XLogP of 1.26, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-ethyl-6-oxo-2-(trifluoromethyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 96592386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).