tert-butyl 4-methyl-4-[4-methyl-2-(trifluoromethylsulfonyloxymethyl)phenyl]piperidine-1-carboxylate;ethane

C24H40F3NO5S — CID 143445806

IUPACtert-butyl 4-methyl-4-[4-methyl-2-(trifluoromethylsulfonyloxymethyl)phenyl]piperidine-1-carboxylate;ethane
SMILESCC.CC.Cc1ccc(C2(C)CCN(C(=O)OC(C)(C)C)CC2)c(COS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C20H28F3NO5S.2C2H6/c1-14-6-7-16(15(12-14)13-28-30(26,27)20(21,22)23)19(5)8-10-24(11-9-19)17(25)29-18(2,3)4;2*1-2/h6-7,12H,8-11,13H2,1-5H3;2*1-2H3
InChIKeyNNJOZLOXNXIGRW-UHFFFAOYSA-N
MW511.65 g/mol
LogP6.70
Rot. Bonds4

About tert-butyl 4-methyl-4-[4-methyl-2-(trifluoromethylsulfonyloxymethyl)phenyl]piperidine-1-carboxylate;ethane

tert-butyl 4-methyl-4-[4-methyl-2-(trifluoromethylsulfonyloxymethyl)phenyl]piperidine-1-carboxylate;ethane (PubChem CID 143445806) has the molecular formula C24H40F3NO5S and a molecular weight of 511.65 g/mol. Its IUPAC name is tert-butyl 4-methyl-4-[4-methyl-2-(trifluoromethylsulfonyloxymethyl)phenyl]piperidine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 4-methyl-4-[4-methyl-2-(trifluoromethylsulfonyloxymethyl)phenyl]piperidine-1-carboxylate;ethane
PubChem CID143445806
Molecular FormulaC24H40F3NO5S
Molecular Weight511.65 g/mol
Exact Mass511.26
IUPAC Nametert-butyl 4-methyl-4-[4-methyl-2-(trifluoromethylsulfonyloxymethyl)phenyl]piperidine-1-carboxylate;ethane
SMILESCC.CC.Cc1ccc(C2(C)CCN(C(=O)OC(C)(C)C)CC2)c(COS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C20H28F3NO5S.2C2H6/c1-14-6-7-16(15(12-14)13-28-30(26,27)20(21,22)23)19(5)8-10-24(11-9-19)17(25)29-18(2,3)4;2*1-2/h6-7,12H,8-11,13H2,1-5H3;2*1-2H3
InChIKeyNNJOZLOXNXIGRW-UHFFFAOYSA-N
XLogP6.70
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.65
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

tert-butyl 4-methyl-4-[(4-methylphenyl)methoxy]piperidine-1-carboxylate
CID 103915896
tert-butyl 4-(2-fluoro-5-methylbenzoyl)-4-hydroxypiperidine-1-carboxylate
CID 91474985
tert-butyl 6-methyl-2-oxo-1-propan-2-ylspiro[indole-3,4'-piperidine]-1'-carboxylate
CID 59655954
tert-butyl 4-fluoro-4-[3-(4-methylphenyl)sulfonyloxy-1-phenylpropyl]piperidine-1-carboxylate
CID 18794731
tert-butyl 4-hydroxy-4-[3-(4-methylphenyl)sulfonyloxy-1-phenylpropyl]piperidine-1-carboxylate
CID 18794750
tert-butyl (3R,4S)-4-(4-methoxyphenyl)-3-methyl-3-(trifluoromethylsulfonyloxymethyl)piperidine-1-carboxylate
CID 130271598
tert-butyl 4-[(2,4-difluorophenyl)methyl]-4-fluoropiperidine-1-carboxylate
CID 163385640
tert-butyl 4-methyl-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate
CID 22248052
tert-butyl 4-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate
CID 22248402
tert-butyl 4-carbonofluoridoyl-4-methylpiperidine-1-carboxylate
CID 145108017
4-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]benzoic acid
CID 22076886
tert-butyl 6-phenylmethoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
CID 139321101

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methyl-4-[4-methyl-2-(trifluoromethylsulfonyloxymethyl)phenyl]piperidine-1-carboxylate;ethane?
The IUPAC name of tert-butyl 4-methyl-4-[4-methyl-2-(trifluoromethylsulfonyloxymethyl)phenyl]piperidine-1-carboxylate;ethane (CID 143445806) is tert-butyl 4-methyl-4-[4-methyl-2-(trifluoromethylsulfonyloxymethyl)phenyl]piperidine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 4-methyl-4-[4-methyl-2-(trifluoromethylsulfonyloxymethyl)phenyl]piperidine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 4-methyl-4-[4-methyl-2-(trifluoromethylsulfonyloxymethyl)phenyl]piperidine-1-carboxylate;ethane is CC.CC.Cc1ccc(C2(C)CCN(C(=O)OC(C)(C)C)CC2)c(COS(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of tert-butyl 4-methyl-4-[4-methyl-2-(trifluoromethylsulfonyloxymethyl)phenyl]piperidine-1-carboxylate;ethane?
The InChIKey is NNJOZLOXNXIGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F3NO5S.2C2H6/c1-14-6-7-16(15(12-14)13-28-30(26,27)20(21,22)23)19(5)8-10-24(11-9-19)17(25)29-18(2,3)4;2*1-2/h6-7,12H,8-11,13H2,1-5H3;2*1-2H3.
What are the key properties of tert-butyl 4-methyl-4-[4-methyl-2-(trifluoromethylsulfonyloxymethyl)phenyl]piperidine-1-carboxylate;ethane?
tert-butyl 4-methyl-4-[4-methyl-2-(trifluoromethylsulfonyloxymethyl)phenyl]piperidine-1-carboxylate;ethane has a molecular weight of 511.65 g/mol, XLogP of 6.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methyl-4-[4-methyl-2-(trifluoromethylsulfonyloxymethyl)phenyl]piperidine-1-carboxylate;ethane is sourced from PubChem (CID 143445806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).