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

C16H20F3N3O3 — CID 71250569

IUPACtert-butyl 1-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC2(c2noc(C3(C(F)(F)F)CC3)n2)C1
InChIInChI=1S/C16H20F3N3O3/c1-13(2,3)24-12(23)22-7-9-6-14(9,8-22)10-20-11(25-21-10)15(4-5-15)16(17,18)19/h9H,4-8H2,1-3H3
InChIKeyGXFUVESLGWQWBR-UHFFFAOYSA-N
MW359.35 g/mol
LogP3.17
Rot. Bonds2

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

tert-butyl 1-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 71250569) has the molecular formula C16H20F3N3O3 and a molecular weight of 359.35 g/mol. Its IUPAC name is tert-butyl 1-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID71250569
Molecular FormulaC16H20F3N3O3
Molecular Weight359.35 g/mol
Exact Mass359.15
IUPAC Nametert-butyl 1-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC2(c2noc(C3(C(F)(F)F)CC3)n2)C1
InChIInChI=1S/C16H20F3N3O3/c1-13(2,3)24-12(23)22-7-9-6-14(9,8-22)10-20-11(25-21-10)15(4-5-15)16(17,18)19/h9H,4-8H2,1-3H3
InChIKeyGXFUVESLGWQWBR-UHFFFAOYSA-N
XLogP3.17
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.35
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 1-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate with MolForge

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Related Compounds

tert-butyl (1R,5R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 86699315
tert-butyl (6R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 130346995
tert-butyl 1-(4-methyl-1,2-oxazol-3-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 71250613
tert-butyl 1-methyl-7-oxo-3-azabicyclo[3.2.0]heptane-3-carboxylate
CID 53408539
tert-butyl 4-[5-(4,4-difluoropiperidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]-4-(trifluoromethyl)piperidine-1-carboxylate
CID 176759536
tert-butyl 1-[4-(bromomethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 76565056
tert-butyl (3S)-3-fluoro-4-oxo-3-(trifluoromethyl)piperidine-1-carboxylate
CID 135241339
(1R,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
CID 97291630
(1S,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
CID 167994280
tert-butyl 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 156674762
tert-butyl 3-cyclopropyl-4-oxo-3-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 156539636
tert-butyl (3S)-2-imino-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]pentanoate
CID 175252415

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl 1-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 71250569) is tert-butyl 1-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl 1-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl 1-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is CC(C)(C)OC(=O)N1CC2CC2(c2noc(C3(C(F)(F)F)CC3)n2)C1.
What is the InChIKey of tert-butyl 1-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is GXFUVESLGWQWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N3O3/c1-13(2,3)24-12(23)22-7-9-6-14(9,8-22)10-20-11(25-21-10)15(4-5-15)16(17,18)19/h9H,4-8H2,1-3H3.
What are the key properties of tert-butyl 1-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl 1-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 359.35 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 71250569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).