tert-butyl 4-[4-morpholin-4-yl-2-(trifluoromethylsulfonyloxy)phenyl]piperazine-1-carboxylate

C20H28F3N3O6S — CID 86601817

IUPACtert-butyl 4-[4-morpholin-4-yl-2-(trifluoromethylsulfonyloxy)phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(N3CCOCC3)cc2OS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C20H28F3N3O6S/c1-19(2,3)31-18(27)26-8-6-25(7-9-26)16-5-4-15(24-10-12-30-13-11-24)14-17(16)32-33(28,29)20(21,22)23/h4-5,14H,6-13H2,1-3H3
InChIKeyRTTSWTSVNRUREM-UHFFFAOYSA-N
MW495.52 g/mol
LogP2.81
Rot. Bonds4

About tert-butyl 4-[4-morpholin-4-yl-2-(trifluoromethylsulfonyloxy)phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-morpholin-4-yl-2-(trifluoromethylsulfonyloxy)phenyl]piperazine-1-carboxylate (PubChem CID 86601817) has the molecular formula C20H28F3N3O6S and a molecular weight of 495.52 g/mol. Its IUPAC name is tert-butyl 4-[4-morpholin-4-yl-2-(trifluoromethylsulfonyloxy)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-morpholin-4-yl-2-(trifluoromethylsulfonyloxy)phenyl]piperazine-1-carboxylate
PubChem CID86601817
Molecular FormulaC20H28F3N3O6S
Molecular Weight495.52 g/mol
Exact Mass495.17
IUPAC Nametert-butyl 4-[4-morpholin-4-yl-2-(trifluoromethylsulfonyloxy)phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(N3CCOCC3)cc2OS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C20H28F3N3O6S/c1-19(2,3)31-18(27)26-8-6-25(7-9-26)16-5-4-15(24-10-12-30-13-11-24)14-17(16)32-33(28,29)20(21,22)23/h4-5,14H,6-13H2,1-3H3
InChIKeyRTTSWTSVNRUREM-UHFFFAOYSA-N
XLogP2.81
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.52
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(2-methyl-3-morpholin-4-ylphenyl)piperazine-1-carboxylate
CID 24824159
2-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 36995546
tert-butyl 4-(4-morpholin-4-yl-2-spiro[2.5]oct-6-en-6-ylphenyl)piperazine-1-carboxylate
CID 59769440
[2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl] trifluoromethanesulfonate
CID 10949257
tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
CID 167653835
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550
tert-butyl 4-(4-fluoro-3-formylphenyl)piperazine-1-carboxylate
CID 162443618
tert-butyl 4-[4-(3-morpholin-4-yl-3-oxopropyl)phenyl]piperazine-1-carboxylate
CID 22179854
tert-butyl 4-[4-(2-chloro-6-morpholin-4-yl-4-pyridinyl)phenyl]piperazine-1-carboxylate
CID 86672044
tert-butyl 4-(4-bromo-3-fluorophenyl)piperazine-1-carboxylate
CID 67388604
tert-butyl 4-(4-acetylphenyl)piperazine-1-carboxylate
CID 21136190
[4-(4-morpholin-4-ylphenyl)phenyl] trifluoromethanesulfonate
CID 86600253

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-morpholin-4-yl-2-(trifluoromethylsulfonyloxy)phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-morpholin-4-yl-2-(trifluoromethylsulfonyloxy)phenyl]piperazine-1-carboxylate (CID 86601817) is tert-butyl 4-[4-morpholin-4-yl-2-(trifluoromethylsulfonyloxy)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-morpholin-4-yl-2-(trifluoromethylsulfonyloxy)phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-morpholin-4-yl-2-(trifluoromethylsulfonyloxy)phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(N3CCOCC3)cc2OS(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of tert-butyl 4-[4-morpholin-4-yl-2-(trifluoromethylsulfonyloxy)phenyl]piperazine-1-carboxylate?
The InChIKey is RTTSWTSVNRUREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F3N3O6S/c1-19(2,3)31-18(27)26-8-6-25(7-9-26)16-5-4-15(24-10-12-30-13-11-24)14-17(16)32-33(28,29)20(21,22)23/h4-5,14H,6-13H2,1-3H3.
What are the key properties of tert-butyl 4-[4-morpholin-4-yl-2-(trifluoromethylsulfonyloxy)phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-morpholin-4-yl-2-(trifluoromethylsulfonyloxy)phenyl]piperazine-1-carboxylate has a molecular weight of 495.52 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-morpholin-4-yl-2-(trifluoromethylsulfonyloxy)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 86601817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).