tert-butyl 3-[[(E)-2,4,4,4-tetrafluorobut-2-enyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

C15H20F4N2O3 — CID 90019640

IUPACtert-butyl 3-[[(E)-2,4,4,4-tetrafluorobut-2-enyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C(C(=O)NC/C(F)=C\C(F)(F)F)CC2CC21
InChIInChI=1S/C15H20F4N2O3/c1-14(2,3)24-13(23)21-10-4-8(10)5-11(21)12(22)20-7-9(16)6-15(17,18)19/h6,8,10-11H,4-5,7H2,1-3H3,(H,20,22)/b9-6+
InChIKeyHXSHHCOHBUFAKQ-RMKNXTFCSA-N
MW352.33 g/mol
LogP2.92
Rot. Bonds3

About tert-butyl 3-[[(E)-2,4,4,4-tetrafluorobut-2-enyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

tert-butyl 3-[[(E)-2,4,4,4-tetrafluorobut-2-enyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 90019640) has the molecular formula C15H20F4N2O3 and a molecular weight of 352.33 g/mol. Its IUPAC name is tert-butyl 3-[[(E)-2,4,4,4-tetrafluorobut-2-enyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[(E)-2,4,4,4-tetrafluorobut-2-enyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
PubChem CID90019640
Molecular FormulaC15H20F4N2O3
Molecular Weight352.33 g/mol
Exact Mass352.14
IUPAC Nametert-butyl 3-[[(E)-2,4,4,4-tetrafluorobut-2-enyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C(C(=O)NC/C(F)=C\C(F)(F)F)CC2CC21
InChIInChI=1S/C15H20F4N2O3/c1-14(2,3)24-13(23)21-10-4-8(10)5-11(21)12(22)20-7-9(16)6-15(17,18)19/h6,8,10-11H,4-5,7H2,1-3H3,(H,20,22)/b9-6+
InChIKeyHXSHHCOHBUFAKQ-RMKNXTFCSA-N
XLogP2.92
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.33
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(E)-2,4,4,4-tetrafluorobut-2-enyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of tert-butyl 3-[[(E)-2,4,4,4-tetrafluorobut-2-enyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (CID 90019640) is tert-butyl 3-[[(E)-2,4,4,4-tetrafluorobut-2-enyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.
What is the SMILES notation for tert-butyl 3-[[(E)-2,4,4,4-tetrafluorobut-2-enyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for tert-butyl 3-[[(E)-2,4,4,4-tetrafluorobut-2-enyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is CC(C)(C)OC(=O)N1C(C(=O)NC/C(F)=C\C(F)(F)F)CC2CC21.
What is the InChIKey of tert-butyl 3-[[(E)-2,4,4,4-tetrafluorobut-2-enyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is HXSHHCOHBUFAKQ-RMKNXTFCSA-N. The full InChI is InChI=1S/C15H20F4N2O3/c1-14(2,3)24-13(23)21-10-4-8(10)5-11(21)12(22)20-7-9(16)6-15(17,18)19/h6,8,10-11H,4-5,7H2,1-3H3,(H,20,22)/b9-6+.
What are the key properties of tert-butyl 3-[[(E)-2,4,4,4-tetrafluorobut-2-enyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
tert-butyl 3-[[(E)-2,4,4,4-tetrafluorobut-2-enyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 352.33 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(E)-2,4,4,4-tetrafluorobut-2-enyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 90019640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).