tert-butyl (1R,9R,11S,12E)-12-ethylidene-18-(trifluoromethylsulfonyloxy)-8,14-diazapentacyclo[9.5.2.01,9.02,7.09,14]octadeca-2,4,6,17-tetraene-8-carboxylate

C24H27F3N2O5S — CID 24879720

IUPACtert-butyl (1R,9R,11S,12E)-12-ethylidene-18-(trifluoromethylsulfonyloxy)-8,14-diazapentacyclo[9.5.2.01,9.02,7.09,14]octadeca-2,4,6,17-tetraene-8-carboxylate
SMILESC/C=C1/CN2CC[C@]34C=C(OS(=O)(=O)C(F)(F)F)[C@H]1C[C@]23N(C(=O)OC(C)(C)C)c1ccccc14
InChIInChI=1S/C24H27F3N2O5S/c1-5-15-14-28-11-10-22-13-19(34-35(31,32)24(25,26)27)16(15)12-23(22,28)29(20(30)33-21(2,3)4)18-9-7-6-8-17(18)22/h5-9,13,16H,10-12,14H2,1-4H3/b15-5-/t16-,22+,23+/m0/s1
InChIKeyAYFBRWSCUVBNRL-JIILSGRMSA-N
MW512.55 g/mol
LogP4.81
Rot. Bonds2

About tert-butyl (1R,9R,11S,12E)-12-ethylidene-18-(trifluoromethylsulfonyloxy)-8,14-diazapentacyclo[9.5.2.01,9.02,7.09,14]octadeca-2,4,6,17-tetraene-8-carboxylate

tert-butyl (1R,9R,11S,12E)-12-ethylidene-18-(trifluoromethylsulfonyloxy)-8,14-diazapentacyclo[9.5.2.01,9.02,7.09,14]octadeca-2,4,6,17-tetraene-8-carboxylate (PubChem CID 24879720) has the molecular formula C24H27F3N2O5S and a molecular weight of 512.55 g/mol. Its IUPAC name is tert-butyl (1R,9R,11S,12E)-12-ethylidene-18-(trifluoromethylsulfonyloxy)-8,14-diazapentacyclo[9.5.2.01,9.02,7.09,14]octadeca-2,4,6,17-tetraene-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,9R,11S,12E)-12-ethylidene-18-(trifluoromethylsulfonyloxy)-8,14-diazapentacyclo[9.5.2.01,9.02,7.09,14]octadeca-2,4,6,17-tetraene-8-carboxylate
PubChem CID24879720
Molecular FormulaC24H27F3N2O5S
Molecular Weight512.55 g/mol
Exact Mass512.16
IUPAC Nametert-butyl (1R,9R,11S,12E)-12-ethylidene-18-(trifluoromethylsulfonyloxy)-8,14-diazapentacyclo[9.5.2.01,9.02,7.09,14]octadeca-2,4,6,17-tetraene-8-carboxylate
SMILESC/C=C1/CN2CC[C@]34C=C(OS(=O)(=O)C(F)(F)F)[C@H]1C[C@]23N(C(=O)OC(C)(C)C)c1ccccc14
InChIInChI=1S/C24H27F3N2O5S/c1-5-15-14-28-11-10-22-13-19(34-35(31,32)24(25,26)27)16(15)12-23(22,28)29(20(30)33-21(2,3)4)18-9-7-6-8-17(18)22/h5-9,13,16H,10-12,14H2,1-4H3/b15-5-/t16-,22+,23+/m0/s1
InChIKeyAYFBRWSCUVBNRL-JIILSGRMSA-N
XLogP4.81
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.55
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (1R,9R,11R,12E,17R)-12-ethylidene-17-triethylsilyloxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.09,14]octadeca-2,4,6-triene-8-carboxylate
CID 11190267
tert-butyl 4-methyl-5-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 170908019
tert-butyl (1S,9S)-1,13,13-trimethyl-6-(trifluoromethylsulfonyloxy)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carboxylate
CID 58123591
tert-butyl 2-(1-methylcyclopropyl)-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;ethane
CID 172608101
tert-butyl 3-methyl-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 126517039
(5S)-5-tert-butyl-5-phenyl-3-(trifluoromethylsulfonyloxy)-2H-pyrrole-1-carboxylic acid
CID 87758862
tert-butyl (6R)-6-[4-[2-(trifluoromethylsulfonyloxy)phenyl]piperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
CID 156674588
tert-butyl (2R)-2-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 118897319
tert-butyl 7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 21250582
2-[4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroquinolin-4-yl]acetic acid
CID 82372106
tert-butyl 6-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate;tetrakis(triphenylphosphane)
CID 158789549
CID 164583595
CID 164583595

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,9R,11S,12E)-12-ethylidene-18-(trifluoromethylsulfonyloxy)-8,14-diazapentacyclo[9.5.2.01,9.02,7.09,14]octadeca-2,4,6,17-tetraene-8-carboxylate?
The IUPAC name of tert-butyl (1R,9R,11S,12E)-12-ethylidene-18-(trifluoromethylsulfonyloxy)-8,14-diazapentacyclo[9.5.2.01,9.02,7.09,14]octadeca-2,4,6,17-tetraene-8-carboxylate (CID 24879720) is tert-butyl (1R,9R,11S,12E)-12-ethylidene-18-(trifluoromethylsulfonyloxy)-8,14-diazapentacyclo[9.5.2.01,9.02,7.09,14]octadeca-2,4,6,17-tetraene-8-carboxylate.
What is the SMILES notation for tert-butyl (1R,9R,11S,12E)-12-ethylidene-18-(trifluoromethylsulfonyloxy)-8,14-diazapentacyclo[9.5.2.01,9.02,7.09,14]octadeca-2,4,6,17-tetraene-8-carboxylate?
The canonical SMILES for tert-butyl (1R,9R,11S,12E)-12-ethylidene-18-(trifluoromethylsulfonyloxy)-8,14-diazapentacyclo[9.5.2.01,9.02,7.09,14]octadeca-2,4,6,17-tetraene-8-carboxylate is C/C=C1/CN2CC[C@]34C=C(OS(=O)(=O)C(F)(F)F)[C@H]1C[C@]23N(C(=O)OC(C)(C)C)c1ccccc14.
What is the InChIKey of tert-butyl (1R,9R,11S,12E)-12-ethylidene-18-(trifluoromethylsulfonyloxy)-8,14-diazapentacyclo[9.5.2.01,9.02,7.09,14]octadeca-2,4,6,17-tetraene-8-carboxylate?
The InChIKey is AYFBRWSCUVBNRL-JIILSGRMSA-N. The full InChI is InChI=1S/C24H27F3N2O5S/c1-5-15-14-28-11-10-22-13-19(34-35(31,32)24(25,26)27)16(15)12-23(22,28)29(20(30)33-21(2,3)4)18-9-7-6-8-17(18)22/h5-9,13,16H,10-12,14H2,1-4H3/b15-5-/t16-,22+,23+/m0/s1.
What are the key properties of tert-butyl (1R,9R,11S,12E)-12-ethylidene-18-(trifluoromethylsulfonyloxy)-8,14-diazapentacyclo[9.5.2.01,9.02,7.09,14]octadeca-2,4,6,17-tetraene-8-carboxylate?
tert-butyl (1R,9R,11S,12E)-12-ethylidene-18-(trifluoromethylsulfonyloxy)-8,14-diazapentacyclo[9.5.2.01,9.02,7.09,14]octadeca-2,4,6,17-tetraene-8-carboxylate has a molecular weight of 512.55 g/mol, XLogP of 4.81, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,9R,11S,12E)-12-ethylidene-18-(trifluoromethylsulfonyloxy)-8,14-diazapentacyclo[9.5.2.01,9.02,7.09,14]octadeca-2,4,6,17-tetraene-8-carboxylate is sourced from PubChem (CID 24879720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).