(2S,4R)-1-methyl-4-(trifluoromethyl)piperidine-2-carboxylic acid

C8H12F3NO2 — CID 70652884

IUPAC(2S,4R)-1-methyl-4-(trifluoromethyl)piperidine-2-carboxylic acid
SMILESCN1CC[C@@H](C(F)(F)F)C[C@H]1C(=O)O
InChIInChI=1S/C8H12F3NO2/c1-12-3-2-5(8(9,10)11)4-6(12)7(13)14/h5-6H,2-4H2,1H3,(H,13,14)/t5-,6+/m1/s1
InChIKeyQWMFGNXFTODNFY-RITPCOANSA-N
MW211.18 g/mol
LogP1.34
Rot. Bonds1

About (2S,4R)-1-methyl-4-(trifluoromethyl)piperidine-2-carboxylic acid

(2S,4R)-1-methyl-4-(trifluoromethyl)piperidine-2-carboxylic acid (PubChem CID 70652884) has the molecular formula C8H12F3NO2 and a molecular weight of 211.18 g/mol. Its IUPAC name is (2S,4R)-1-methyl-4-(trifluoromethyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-methyl-4-(trifluoromethyl)piperidine-2-carboxylic acid
PubChem CID70652884
Molecular FormulaC8H12F3NO2
Molecular Weight211.18 g/mol
Exact Mass211.08
IUPAC Name(2S,4R)-1-methyl-4-(trifluoromethyl)piperidine-2-carboxylic acid
SMILESCN1CC[C@@H](C(F)(F)F)C[C@H]1C(=O)O
InChIInChI=1S/C8H12F3NO2/c1-12-3-2-5(8(9,10)11)4-6(12)7(13)14/h5-6H,2-4H2,1H3,(H,13,14)/t5-,6+/m1/s1
InChIKeyQWMFGNXFTODNFY-RITPCOANSA-N
XLogP1.34
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.18
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-Ethylpiperidine-2-carboxylic acid
CID 22016545
1,3-Dimethylpiperidine-2-carboxylic acid
CID 91188555
1-((Tert-butoxy)carbonyl)-4-(trifluoromethyl)piperidine-2-carboxylic acid
CID 102567569
3-(Trifluoromethyl)piperidine-2-carboxylic acid
CID 90425102
(2r,4r)-4-(Trifluoromethyl)piperidine-2-carboxylic acid hydrochloride
CID 91662871
4-(Trifluoromethyl)piperidine-2-carboxylic acid hydrochloride
CID 122360404
rac-(2R,4R)-4-(trifluoromethyl)piperidine-2-carboxylic acid hydrochloride
CID 165789829
4-Ethyl-4-fluoropiperidine-2-carboxylic acid
CID 18446279
4-Ethyl-4-fluoropiperidine-1,2-dicarboxylic acid
CID 18446433
5-(Trifluoromethyl)piperidine-2-carboxylic acid
CID 20439059
4-(3,3-Difluoropropyl)piperidine-2-carboxylic acid
CID 21076021
4-(3,3-Difluoropropyl)piperidine-1,2-dicarboxylic acid
CID 21076050

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-methyl-4-(trifluoromethyl)piperidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-methyl-4-(trifluoromethyl)piperidine-2-carboxylic acid (CID 70652884) is (2S,4R)-1-methyl-4-(trifluoromethyl)piperidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-methyl-4-(trifluoromethyl)piperidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-methyl-4-(trifluoromethyl)piperidine-2-carboxylic acid is CN1CC[C@@H](C(F)(F)F)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4R)-1-methyl-4-(trifluoromethyl)piperidine-2-carboxylic acid?
The InChIKey is QWMFGNXFTODNFY-RITPCOANSA-N. The full InChI is InChI=1S/C8H12F3NO2/c1-12-3-2-5(8(9,10)11)4-6(12)7(13)14/h5-6H,2-4H2,1H3,(H,13,14)/t5-,6+/m1/s1.
What are the key properties of (2S,4R)-1-methyl-4-(trifluoromethyl)piperidine-2-carboxylic acid?
(2S,4R)-1-methyl-4-(trifluoromethyl)piperidine-2-carboxylic acid has a molecular weight of 211.18 g/mol, XLogP of 1.34, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-methyl-4-(trifluoromethyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 70652884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).