tert-butyl 1-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

C15H19F3N2O3 — CID 71250568

IUPACtert-butyl 1-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCc1c(C23CC2CN(C(=O)OC(C)(C)C)C3)noc1C(F)(F)F
InChIInChI=1S/C15H19F3N2O3/c1-8-10(19-23-11(8)15(16,17)18)14-5-9(14)6-20(7-14)12(21)22-13(2,3)4/h9H,5-7H2,1-4H3
InChIKeyVGBVWHODVMKMLC-UHFFFAOYSA-N
MW332.32 g/mol
LogP3.51
Rot. Bonds1

About tert-butyl 1-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl 1-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 71250568) has the molecular formula C15H19F3N2O3 and a molecular weight of 332.32 g/mol. Its IUPAC name is tert-butyl 1-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID71250568
Molecular FormulaC15H19F3N2O3
Molecular Weight332.32 g/mol
Exact Mass332.13
IUPAC Nametert-butyl 1-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCc1c(C23CC2CN(C(=O)OC(C)(C)C)C3)noc1C(F)(F)F
InChIInChI=1S/C15H19F3N2O3/c1-8-10(19-23-11(8)15(16,17)18)14-5-9(14)6-20(7-14)12(21)22-13(2,3)4/h9H,5-7H2,1-4H3
InChIKeyVGBVWHODVMKMLC-UHFFFAOYSA-N
XLogP3.51
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl 1-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 71250568) is tert-butyl 1-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl 1-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl 1-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is Cc1c(C23CC2CN(C(=O)OC(C)(C)C)C3)noc1C(F)(F)F.
What is the InChIKey of tert-butyl 1-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is VGBVWHODVMKMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2O3/c1-8-10(19-23-11(8)15(16,17)18)14-5-9(14)6-20(7-14)12(21)22-13(2,3)4/h9H,5-7H2,1-4H3.
What are the key properties of tert-butyl 1-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl 1-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 332.32 g/mol, XLogP of 3.51, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 71250568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).