ethyl (2S)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-ium-2-carboxylate

C16H21F3NO2+ — CID 6939950

IUPACethyl (2S)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-ium-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCCC[NH+]1Cc1ccccc1C(F)(F)F
InChIInChI=1S/C16H20F3NO2/c1-2-22-15(21)14-9-5-6-10-20(14)11-12-7-3-4-8-13(12)16(17,18)19/h3-4,7-8,14H,2,5-6,9-11H2,1H3/p+1/t14-/m0/s1
InChIKeyMQODCIHAJKQGSP-AWEZNQCLSA-O
MW316.34 g/mol
LogP2.21
Rot. Bonds4

About ethyl (2S)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-ium-2-carboxylate

ethyl (2S)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-ium-2-carboxylate (PubChem CID 6939950) has the molecular formula C16H21F3NO2+ and a molecular weight of 316.34 g/mol. Its IUPAC name is ethyl (2S)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-ium-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-ium-2-carboxylate
PubChem CID6939950
Molecular FormulaC16H21F3NO2+
Molecular Weight316.34 g/mol
Exact Mass316.15
IUPAC Nameethyl (2S)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-ium-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCCC[NH+]1Cc1ccccc1C(F)(F)F
InChIInChI=1S/C16H20F3NO2/c1-2-22-15(21)14-9-5-6-10-20(14)11-12-7-3-4-8-13(12)16(17,18)19/h3-4,7-8,14H,2,5-6,9-11H2,1H3/p+1/t14-/m0/s1
InChIKeyMQODCIHAJKQGSP-AWEZNQCLSA-O
XLogP2.21
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl (2S)-1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-1-ium-2-carboxylate
CID 6944035
ethyl (2R)-1-(2,2-diphenylethyl)piperidin-1-ium-2-carboxylate
CID 6943132
ethyl (2R)-1-[(3-bromophenyl)methyl]piperidin-1-ium-2-carboxylate
CID 6939781
ethyl (2R)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate
CID 66644833
N-cyclopentyl-2-(2-methoxyethylamino)-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
CID 119776404
ethyl (3R)-1-[(2-fluorophenyl)methyl]piperidin-1-ium-3-carboxylate
CID 6939614
ethyl 3-[2-(1,1-difluoroethyl)phenyl]propanoate
CID 134444752
ethyl 3-[2-(trifluoromethyl)phenoxy]propanoate
CID 43365238
ethyl 1-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperidine-4-carboxylate
CID 2727981
N-methyl-N-[[(2R)-oxan-2-yl]methyl]-2-[2-(trifluoromethyl)phenyl]acetamide
CID 124536730
ethyl 2-cyano-3-[2-(trifluoromethyl)phenyl]propanoate
CID 82350243
ethyl (3R)-1-[1-[[2-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]piperidine-3-carboxylate
CID 26324126

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-ium-2-carboxylate?
The IUPAC name of ethyl (2S)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-ium-2-carboxylate (CID 6939950) is ethyl (2S)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-ium-2-carboxylate.
What is the SMILES notation for ethyl (2S)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-ium-2-carboxylate?
The canonical SMILES for ethyl (2S)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-ium-2-carboxylate is CCOC(=O)[C@@H]1CCCC[NH+]1Cc1ccccc1C(F)(F)F.
What is the InChIKey of ethyl (2S)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-ium-2-carboxylate?
The InChIKey is MQODCIHAJKQGSP-AWEZNQCLSA-O. The full InChI is InChI=1S/C16H20F3NO2/c1-2-22-15(21)14-9-5-6-10-20(14)11-12-7-3-4-8-13(12)16(17,18)19/h3-4,7-8,14H,2,5-6,9-11H2,1H3/p+1/t14-/m0/s1.
What are the key properties of ethyl (2S)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-ium-2-carboxylate?
ethyl (2S)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-ium-2-carboxylate has a molecular weight of 316.34 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-ium-2-carboxylate is sourced from PubChem (CID 6939950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).