tert-butyl (2R)-4-benzyl-2-[[4-(trifluoromethylsulfonyloxy)phenyl]methyl]piperazine-1-carboxylate

C24H29F3N2O5S — CID 59324852

IUPACtert-butyl (2R)-4-benzyl-2-[[4-(trifluoromethylsulfonyloxy)phenyl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccccc2)C[C@H]1Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C24H29F3N2O5S/c1-23(2,3)33-22(30)29-14-13-28(16-19-7-5-4-6-8-19)17-20(29)15-18-9-11-21(12-10-18)34-35(31,32)24(25,26)27/h4-12,20H,13-17H2,1-3H3/t20-/m1/s1
InChIKeyVNXUVRPJLCLOIO-HXUWFJFHSA-N
MW514.57 g/mol
LogP4.58
Rot. Bonds6

About tert-butyl (2R)-4-benzyl-2-[[4-(trifluoromethylsulfonyloxy)phenyl]methyl]piperazine-1-carboxylate

tert-butyl (2R)-4-benzyl-2-[[4-(trifluoromethylsulfonyloxy)phenyl]methyl]piperazine-1-carboxylate (PubChem CID 59324852) has the molecular formula C24H29F3N2O5S and a molecular weight of 514.57 g/mol. Its IUPAC name is tert-butyl (2R)-4-benzyl-2-[[4-(trifluoromethylsulfonyloxy)phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4-benzyl-2-[[4-(trifluoromethylsulfonyloxy)phenyl]methyl]piperazine-1-carboxylate
PubChem CID59324852
Molecular FormulaC24H29F3N2O5S
Molecular Weight514.57 g/mol
Exact Mass514.17
IUPAC Nametert-butyl (2R)-4-benzyl-2-[[4-(trifluoromethylsulfonyloxy)phenyl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccccc2)C[C@H]1Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C24H29F3N2O5S/c1-23(2,3)33-22(30)29-14-13-28(16-19-7-5-4-6-8-19)17-20(29)15-18-9-11-21(12-10-18)34-35(31,32)24(25,26)27/h4-12,20H,13-17H2,1-3H3/t20-/m1/s1
InChIKeyVNXUVRPJLCLOIO-HXUWFJFHSA-N
XLogP4.58
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.57
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 6-(trifluoromethylsulfonyloxy)-3,4-dihydroisoquinoline-2(1H)-carboxylate
CID 10091216
Tert-butyl 3-[(4-methoxyphenyl)sulfonyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]piperidine-1-carboxylate
CID 10302542
trans-4-{4-[Benzyl(tert-butoxycarbonyl)amino]cyclohexyl}phenyl trifluoromethanesulfonate
CID 11584352
N-benzyl-N-tert-butoxycarbonyl-(3-trifluoromethylsulfonyloxy-6,7,8,9-tetrahydro-5H-benzocyclohepten-6-yl)amine
CID 18007307
Tert-butyl 3-methyl-4-[1-[4-(trifluoromethoxy)phenyl]propyl]piperazine-1-carboxylate
CID 20619438
tert-butyl 7-{[(trifluoromethyl)sulfonyl]oxy}-3,4-dihydroisoquinoline-2(1H)-carboxylate
CID 21250582
Di-tert-butyl (2R)-2-(4-{[(trifluoromethyl)sulfonyl]oxy}benzyl)piperazine-1,4-dicarboxylate
CID 57743619
Tert-butyl 4-[1-phenyl-2-[2-(trifluoromethoxy)phenyl]ethyl]piperazine-1-carboxylate
CID 58874121
tert-butyl (3S)-3-methyl-4-[1-[4-(trifluoromethoxy)phenyl]propyl]piperazine-1-carboxylate
CID 59774650
tert-butyl (3S)-3-methyl-4-[(1S)-1-[4-(trifluoromethoxy)phenyl]propyl]piperazine-1-carboxylate
CID 60068228
Tert-butyl 4-benzyl-2-[[4-(trifluoromethylsulfonyloxy)phenyl]methyl]piperazine-1-carboxylate
CID 72256177
tert-butyl (1S)-1-phenyl-8-{[(trifluoromethyl)sulfonyl]oxy}-3,4-dihydroisoquinoline-2(1H)-carboxylate
CID 86643135

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-benzyl-2-[[4-(trifluoromethylsulfonyloxy)phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-4-benzyl-2-[[4-(trifluoromethylsulfonyloxy)phenyl]methyl]piperazine-1-carboxylate (CID 59324852) is tert-butyl (2R)-4-benzyl-2-[[4-(trifluoromethylsulfonyloxy)phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4-benzyl-2-[[4-(trifluoromethylsulfonyloxy)phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4-benzyl-2-[[4-(trifluoromethylsulfonyloxy)phenyl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)C[C@H]1Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of tert-butyl (2R)-4-benzyl-2-[[4-(trifluoromethylsulfonyloxy)phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is VNXUVRPJLCLOIO-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H29F3N2O5S/c1-23(2,3)33-22(30)29-14-13-28(16-19-7-5-4-6-8-19)17-20(29)15-18-9-11-21(12-10-18)34-35(31,32)24(25,26)27/h4-12,20H,13-17H2,1-3H3/t20-/m1/s1.
What are the key properties of tert-butyl (2R)-4-benzyl-2-[[4-(trifluoromethylsulfonyloxy)phenyl]methyl]piperazine-1-carboxylate?
tert-butyl (2R)-4-benzyl-2-[[4-(trifluoromethylsulfonyloxy)phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 514.57 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-benzyl-2-[[4-(trifluoromethylsulfonyloxy)phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 59324852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).