methyl (2S,4R)-4-(trifluoromethyl)piperidine-2-carboxylate;hydrochloride

C8H13ClF3NO2 — CID 168976255

IUPACmethyl (2S,4R)-4-(trifluoromethyl)piperidine-2-carboxylate;hydrochloride
SMILESCOC(=O)[C@@H]1C[C@H](C(F)(F)F)CCN1.Cl
InChIInChI=1S/C8H12F3NO2.ClH/c1-14-7(13)6-4-5(2-3-12-6)8(9,10)11;/h5-6,12H,2-4H2,1H3;1H/t5-,6+;/m1./s1
InChIKeyZNXWITUNYSGRJT-IBTYICNHSA-N
MW247.64 g/mol
LogP1.51
Rot. Bonds1

About methyl (2S,4R)-4-(trifluoromethyl)piperidine-2-carboxylate;hydrochloride

methyl (2S,4R)-4-(trifluoromethyl)piperidine-2-carboxylate;hydrochloride (PubChem CID 168976255) has the molecular formula C8H13ClF3NO2 and a molecular weight of 247.64 g/mol. Its IUPAC name is methyl (2S,4R)-4-(trifluoromethyl)piperidine-2-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S,4R)-4-(trifluoromethyl)piperidine-2-carboxylate;hydrochloride
PubChem CID168976255
Molecular FormulaC8H13ClF3NO2
Molecular Weight247.64 g/mol
Exact Mass247.06
IUPAC Namemethyl (2S,4R)-4-(trifluoromethyl)piperidine-2-carboxylate;hydrochloride
SMILESCOC(=O)[C@@H]1C[C@H](C(F)(F)F)CCN1.Cl
InChIInChI=1S/C8H12F3NO2.ClH/c1-14-7(13)6-4-5(2-3-12-6)8(9,10)11;/h5-6,12H,2-4H2,1H3;1H/t5-,6+;/m1./s1
InChIKeyZNXWITUNYSGRJT-IBTYICNHSA-N
XLogP1.51
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.64
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S,4R)-4-(trifluoromethyl)pyrrolidine-2-carboxylate;hydrochloride
CID 171397509
methyl 5-(trifluoromethyl)piperidine-2-carboxylate;hydrochloride
CID 164886197
methyl 4-cyclopropylpiperidine-2-carboxylate
CID 117258400
methyl 4-cyclobutylpiperidine-2-carboxylate
CID 117258404
methyl pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid
CID 161244397
methyl 2-(trifluoromethyl)pyrrolidine-3-carboxylate
CID 105450407
methyl 4-(diethylamino)piperidine-2-carboxylate
CID 112710374
N-(3-tert-butyl-4-methylphenyl)-4-(trifluoromethyl)piperidine-2-carboxamide
CID 169075067
methyl (2R,4R)-4-hydroxypyrrolidine-2-carboxylate;hydrochloride
CID 12764090
ethane;methanol;methyl pyrrolidine-2-carboxylate
CID 144894204
methyl (2S)-aziridine-2-carboxylate
CID 10329257
methyl 2-methylpiperidine-4-carboxylate;hydrochloride
CID 121333420

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-(trifluoromethyl)piperidine-2-carboxylate;hydrochloride?
The IUPAC name of methyl (2S,4R)-4-(trifluoromethyl)piperidine-2-carboxylate;hydrochloride (CID 168976255) is methyl (2S,4R)-4-(trifluoromethyl)piperidine-2-carboxylate;hydrochloride.
What is the SMILES notation for methyl (2S,4R)-4-(trifluoromethyl)piperidine-2-carboxylate;hydrochloride?
The canonical SMILES for methyl (2S,4R)-4-(trifluoromethyl)piperidine-2-carboxylate;hydrochloride is COC(=O)[C@@H]1C[C@H](C(F)(F)F)CCN1.Cl.
What is the InChIKey of methyl (2S,4R)-4-(trifluoromethyl)piperidine-2-carboxylate;hydrochloride?
The InChIKey is ZNXWITUNYSGRJT-IBTYICNHSA-N. The full InChI is InChI=1S/C8H12F3NO2.ClH/c1-14-7(13)6-4-5(2-3-12-6)8(9,10)11;/h5-6,12H,2-4H2,1H3;1H/t5-,6+;/m1./s1.
What are the key properties of methyl (2S,4R)-4-(trifluoromethyl)piperidine-2-carboxylate;hydrochloride?
methyl (2S,4R)-4-(trifluoromethyl)piperidine-2-carboxylate;hydrochloride has a molecular weight of 247.64 g/mol, XLogP of 1.51, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-(trifluoromethyl)piperidine-2-carboxylate;hydrochloride is sourced from PubChem (CID 168976255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).