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

C14H17F3N2O3 — CID 71250614

IUPACtert-butyl 1-[4-(trifluoromethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC2(c2nocc2C(F)(F)F)C1
InChIInChI=1S/C14H17F3N2O3/c1-12(2,3)22-11(20)19-5-8-4-13(8,7-19)10-9(6-21-18-10)14(15,16)17/h6,8H,4-5,7H2,1-3H3
InChIKeyNEIQPWKAPHLLKW-UHFFFAOYSA-N
MW318.30 g/mol
LogP3.20
Rot. Bonds1

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

tert-butyl 1-[4-(trifluoromethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 71250614) has the molecular formula C14H17F3N2O3 and a molecular weight of 318.30 g/mol. Its IUPAC name is tert-butyl 1-[4-(trifluoromethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[4-(trifluoromethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID71250614
Molecular FormulaC14H17F3N2O3
Molecular Weight318.30 g/mol
Exact Mass318.12
IUPAC Nametert-butyl 1-[4-(trifluoromethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC2(c2nocc2C(F)(F)F)C1
InChIInChI=1S/C14H17F3N2O3/c1-12(2,3)22-11(20)19-5-8-4-13(8,7-19)10-9(6-21-18-10)14(15,16)17/h6,8H,4-5,7H2,1-3H3
InChIKeyNEIQPWKAPHLLKW-UHFFFAOYSA-N
XLogP3.20
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 53.20
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-(trifluoromethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl 1-[4-(trifluoromethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 71250614) is tert-butyl 1-[4-(trifluoromethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl 1-[4-(trifluoromethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl 1-[4-(trifluoromethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is CC(C)(C)OC(=O)N1CC2CC2(c2nocc2C(F)(F)F)C1.
What is the InChIKey of tert-butyl 1-[4-(trifluoromethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is NEIQPWKAPHLLKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O3/c1-12(2,3)22-11(20)19-5-8-4-13(8,7-19)10-9(6-21-18-10)14(15,16)17/h6,8H,4-5,7H2,1-3H3.
What are the key properties of tert-butyl 1-[4-(trifluoromethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl 1-[4-(trifluoromethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 318.30 g/mol, XLogP of 3.20, 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-(trifluoromethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 71250614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).