tert-butyl (1R)-3-[[(1S)-1-[2-[(E)-2-cyclopropylethenyl]-5-(trifluoromethylsulfonyloxy)phenyl]ethyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

C25H31F3N2O6S — CID 178013817

IUPACtert-butyl (1R)-3-[[(1S)-1-[2-[(E)-2-cyclopropylethenyl]-5-(trifluoromethylsulfonyloxy)phenyl]ethyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESC[C@H](NC(=O)C1CC2C[C@H]2N1C(=O)OC(C)(C)C)c1cc(OS(=O)(=O)C(F)(F)F)ccc1/C=C/C1CC1
InChIInChI=1S/C25H31F3N2O6S/c1-14(29-22(31)21-12-17-11-20(17)30(21)23(32)35-24(2,3)4)19-13-18(36-37(33,34)25(26,27)28)10-9-16(19)8-7-15-5-6-15/h7-10,13-15,17,20-21H,5-6,11-12H2,1-4H3,(H,29,31)/b8-7+/t14-,17?,20+,21?/m0/s1
InChIKeyFAZIYOQJYCKZLG-CQUDQANHSA-N
MW544.59 g/mol
LogP4.91
Rot. Bonds7

About tert-butyl (1R)-3-[[(1S)-1-[2-[(E)-2-cyclopropylethenyl]-5-(trifluoromethylsulfonyloxy)phenyl]ethyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

tert-butyl (1R)-3-[[(1S)-1-[2-[(E)-2-cyclopropylethenyl]-5-(trifluoromethylsulfonyloxy)phenyl]ethyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 178013817) has the molecular formula C25H31F3N2O6S and a molecular weight of 544.59 g/mol. Its IUPAC name is tert-butyl (1R)-3-[[(1S)-1-[2-[(E)-2-cyclopropylethenyl]-5-(trifluoromethylsulfonyloxy)phenyl]ethyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R)-3-[[(1S)-1-[2-[(E)-2-cyclopropylethenyl]-5-(trifluoromethylsulfonyloxy)phenyl]ethyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
PubChem CID178013817
Molecular FormulaC25H31F3N2O6S
Molecular Weight544.59 g/mol
Exact Mass544.19
IUPAC Nametert-butyl (1R)-3-[[(1S)-1-[2-[(E)-2-cyclopropylethenyl]-5-(trifluoromethylsulfonyloxy)phenyl]ethyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESC[C@H](NC(=O)C1CC2C[C@H]2N1C(=O)OC(C)(C)C)c1cc(OS(=O)(=O)C(F)(F)F)ccc1/C=C/C1CC1
InChIInChI=1S/C25H31F3N2O6S/c1-14(29-22(31)21-12-17-11-20(17)30(21)23(32)35-24(2,3)4)19-13-18(36-37(33,34)25(26,27)28)10-9-16(19)8-7-15-5-6-15/h7-10,13-15,17,20-21H,5-6,11-12H2,1-4H3,(H,29,31)/b8-7+/t14-,17?,20+,21?/m0/s1
InChIKeyFAZIYOQJYCKZLG-CQUDQANHSA-N
XLogP4.91
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.59
LogP ≤ 54.91
H-Bond Donors ≤ 51
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

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CID 87168479
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CID 90430410
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CID 91053657

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R)-3-[[(1S)-1-[2-[(E)-2-cyclopropylethenyl]-5-(trifluoromethylsulfonyloxy)phenyl]ethyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of tert-butyl (1R)-3-[[(1S)-1-[2-[(E)-2-cyclopropylethenyl]-5-(trifluoromethylsulfonyloxy)phenyl]ethyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (CID 178013817) is tert-butyl (1R)-3-[[(1S)-1-[2-[(E)-2-cyclopropylethenyl]-5-(trifluoromethylsulfonyloxy)phenyl]ethyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R)-3-[[(1S)-1-[2-[(E)-2-cyclopropylethenyl]-5-(trifluoromethylsulfonyloxy)phenyl]ethyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for tert-butyl (1R)-3-[[(1S)-1-[2-[(E)-2-cyclopropylethenyl]-5-(trifluoromethylsulfonyloxy)phenyl]ethyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is C[C@H](NC(=O)C1CC2C[C@H]2N1C(=O)OC(C)(C)C)c1cc(OS(=O)(=O)C(F)(F)F)ccc1/C=C/C1CC1.
What is the InChIKey of tert-butyl (1R)-3-[[(1S)-1-[2-[(E)-2-cyclopropylethenyl]-5-(trifluoromethylsulfonyloxy)phenyl]ethyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is FAZIYOQJYCKZLG-CQUDQANHSA-N. The full InChI is InChI=1S/C25H31F3N2O6S/c1-14(29-22(31)21-12-17-11-20(17)30(21)23(32)35-24(2,3)4)19-13-18(36-37(33,34)25(26,27)28)10-9-16(19)8-7-15-5-6-15/h7-10,13-15,17,20-21H,5-6,11-12H2,1-4H3,(H,29,31)/b8-7+/t14-,17?,20+,21?/m0/s1.
What are the key properties of tert-butyl (1R)-3-[[(1S)-1-[2-[(E)-2-cyclopropylethenyl]-5-(trifluoromethylsulfonyloxy)phenyl]ethyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
tert-butyl (1R)-3-[[(1S)-1-[2-[(E)-2-cyclopropylethenyl]-5-(trifluoromethylsulfonyloxy)phenyl]ethyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 544.59 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R)-3-[[(1S)-1-[2-[(E)-2-cyclopropylethenyl]-5-(trifluoromethylsulfonyloxy)phenyl]ethyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 178013817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).