[(2R)-2-methyl-1-(1-phenylethyl)piperidin-2-yl]methyl trifluoromethanesulfonate

C16H22F3NO3S — CID 139769243

IUPAC[(2R)-2-methyl-1-(1-phenylethyl)piperidin-2-yl]methyl trifluoromethanesulfonate
SMILESCC(c1ccccc1)N1CCCC[C@]1(C)COS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H22F3NO3S/c1-13(14-8-4-3-5-9-14)20-11-7-6-10-15(20,2)12-23-24(21,22)16(17,18)19/h3-5,8-9,13H,6-7,10-12H2,1-2H3/t13?,15-/m1/s1
InChIKeyGKHIRTZIIDGYMD-AWKYBWMHSA-N
MW365.42 g/mol
LogP3.86
Rot. Bonds5

About [(2R)-2-methyl-1-(1-phenylethyl)piperidin-2-yl]methyl trifluoromethanesulfonate

[(2R)-2-methyl-1-(1-phenylethyl)piperidin-2-yl]methyl trifluoromethanesulfonate (PubChem CID 139769243) has the molecular formula C16H22F3NO3S and a molecular weight of 365.42 g/mol. Its IUPAC name is [(2R)-2-methyl-1-(1-phenylethyl)piperidin-2-yl]methyl trifluoromethanesulfonate.

Molecular Properties

Compound Name[(2R)-2-methyl-1-(1-phenylethyl)piperidin-2-yl]methyl trifluoromethanesulfonate
PubChem CID139769243
Molecular FormulaC16H22F3NO3S
Molecular Weight365.42 g/mol
Exact Mass365.13
IUPAC Name[(2R)-2-methyl-1-(1-phenylethyl)piperidin-2-yl]methyl trifluoromethanesulfonate
SMILESCC(c1ccccc1)N1CCCC[C@]1(C)COS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H22F3NO3S/c1-13(14-8-4-3-5-9-14)20-11-7-6-10-15(20,2)12-23-24(21,22)16(17,18)19/h3-5,8-9,13H,6-7,10-12H2,1-2H3/t13?,15-/m1/s1
InChIKeyGKHIRTZIIDGYMD-AWKYBWMHSA-N
XLogP3.86
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.42
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

2-(methoxymethyl)-1-[(1S)-1-phenylethyl]pyrrolidine-2-carboxamide
CID 141285069
2-ethyl-1-(1-phenylethyl)pyrrolidine-2-carboxylic acid
CID 83080387
2-diethoxyphosphoryl-2-methyl-1-[(1R)-1-phenylethyl]pyrrolidine
CID 102449171
[2-phenyl-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate
CID 166468774
2,2-dimethyl-1-(1-phenylethyl)-1,5-diazocane
CID 117014797
2-methyl-1-(1-phenylethyl)pyrrolidine-2-carbonitrile
CID 78011341
2,2-dimethyl-1-(1-phenylethyl)piperidine-3-carboxylic acid
CID 117019429
[2,2-dimethyl-1-(1-phenylethyl)piperidin-3-yl]methanol
CID 117019776
1-(1-phenylethyl)-1-azaspiro[4.5]decan-4-one
CID 172837508
(3-oxo-2-phenylbutyl) trifluoromethanesulfonate
CID 101332296
(4-methyl-1-bicyclo[2.2.2]octanyl)methyl trifluoromethanesulfonate
CID 167714957
2-methyl-1-(1-phenylbutyl)piperidine-2-carboxylic acid
CID 104599033

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-methyl-1-(1-phenylethyl)piperidin-2-yl]methyl trifluoromethanesulfonate?
The IUPAC name of [(2R)-2-methyl-1-(1-phenylethyl)piperidin-2-yl]methyl trifluoromethanesulfonate (CID 139769243) is [(2R)-2-methyl-1-(1-phenylethyl)piperidin-2-yl]methyl trifluoromethanesulfonate.
What is the SMILES notation for [(2R)-2-methyl-1-(1-phenylethyl)piperidin-2-yl]methyl trifluoromethanesulfonate?
The canonical SMILES for [(2R)-2-methyl-1-(1-phenylethyl)piperidin-2-yl]methyl trifluoromethanesulfonate is CC(c1ccccc1)N1CCCC[C@]1(C)COS(=O)(=O)C(F)(F)F.
What is the InChIKey of [(2R)-2-methyl-1-(1-phenylethyl)piperidin-2-yl]methyl trifluoromethanesulfonate?
The InChIKey is GKHIRTZIIDGYMD-AWKYBWMHSA-N. The full InChI is InChI=1S/C16H22F3NO3S/c1-13(14-8-4-3-5-9-14)20-11-7-6-10-15(20,2)12-23-24(21,22)16(17,18)19/h3-5,8-9,13H,6-7,10-12H2,1-2H3/t13?,15-/m1/s1.
What are the key properties of [(2R)-2-methyl-1-(1-phenylethyl)piperidin-2-yl]methyl trifluoromethanesulfonate?
[(2R)-2-methyl-1-(1-phenylethyl)piperidin-2-yl]methyl trifluoromethanesulfonate has a molecular weight of 365.42 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-methyl-1-(1-phenylethyl)piperidin-2-yl]methyl trifluoromethanesulfonate is sourced from PubChem (CID 139769243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).