tert-butyl 3-[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C18H23N3O4 — CID 166399105

IUPACtert-butyl 3-[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(c1noc(-c3ccco3)n1)C2
InChIInChI=1S/C18H23N3O4/c1-18(2,3)24-17(22)21-12-6-7-13(21)10-11(9-12)15-19-16(25-20-15)14-5-4-8-23-14/h4-5,8,11-13H,6-7,9-10H2,1-3H3
InChIKeyWKYBBJSGEZWGLE-UHFFFAOYSA-N
MW345.40 g/mol
LogP3.98
Rot. Bonds2

About tert-butyl 3-[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 166399105) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is tert-butyl 3-[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID166399105
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Nametert-butyl 3-[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(c1noc(-c3ccco3)n1)C2
InChIInChI=1S/C18H23N3O4/c1-18(2,3)24-17(22)21-12-6-7-13(21)10-11(9-12)15-19-16(25-20-15)14-5-4-8-23-14/h4-5,8,11-13H,6-7,9-10H2,1-3H3
InChIKeyWKYBBJSGEZWGLE-UHFFFAOYSA-N
XLogP3.98
TPSA81.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylate
CID 91809727
tert-butyl (1R,5S)-3-[5-(1,3-dimethylindazol-6-yl)-1,2,4-oxadiazol-3-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 153308152
(E)-3-(furan-2-yl)-1-[(3R)-3-[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 124891869
(3,5-dimethyl-1,2-oxazol-4-yl)-[(3R)-3-[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone
CID 124891903
tert-butyl (1R,5S)-3-(3-aminophenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 67184120
tert-butyl 3-(2-fluoro-3-methylanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 113356271
(4R)-4-[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 98777829
tert-butyl 3-[4-(1,2-oxazol-5-yl)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171948511
tert-butyl (1R,5S)-3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 174228769
tert-butyl (3R)-3-[5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidine-1-carboxylate
CID 59843243
tert-butyl 3-(2,6-dimethoxybenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171941064
tert-butyl 3-(2,3,4,5,6-pentafluorobenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171949736

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 166399105) is tert-butyl 3-[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CC(c1noc(-c3ccco3)n1)C2.
What is the InChIKey of tert-butyl 3-[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is WKYBBJSGEZWGLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-18(2,3)24-17(22)21-12-6-7-13(21)10-11(9-12)15-19-16(25-20-15)14-5-4-8-23-14/h4-5,8,11-13H,6-7,9-10H2,1-3H3.
What are the key properties of tert-butyl 3-[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 345.40 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 166399105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).