tert-butyl 6-(4-ethyl-5,5-dimethyl-1,2,4-oxadiazol-3-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate

C16H27N3O3 — CID 166520552

IUPACtert-butyl 6-(4-ethyl-5,5-dimethyl-1,2,4-oxadiazol-3-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCCN1C(C2C3CN(C(=O)OC(C)(C)C)CC32)=NOC1(C)C
InChIInChI=1S/C16H27N3O3/c1-7-19-13(17-22-16(19,5)6)12-10-8-18(9-11(10)12)14(20)21-15(2,3)4/h10-12H,7-9H2,1-6H3
InChIKeyYUTOFAYNADJHAD-UHFFFAOYSA-N
MW309.41 g/mol
LogP2.50
Rot. Bonds2

About tert-butyl 6-(4-ethyl-5,5-dimethyl-1,2,4-oxadiazol-3-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl 6-(4-ethyl-5,5-dimethyl-1,2,4-oxadiazol-3-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 166520552) has the molecular formula C16H27N3O3 and a molecular weight of 309.41 g/mol. Its IUPAC name is tert-butyl 6-(4-ethyl-5,5-dimethyl-1,2,4-oxadiazol-3-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(4-ethyl-5,5-dimethyl-1,2,4-oxadiazol-3-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID166520552
Molecular FormulaC16H27N3O3
Molecular Weight309.41 g/mol
Exact Mass309.21
IUPAC Nametert-butyl 6-(4-ethyl-5,5-dimethyl-1,2,4-oxadiazol-3-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCCN1C(C2C3CN(C(=O)OC(C)(C)C)CC32)=NOC1(C)C
InChIInChI=1S/C16H27N3O3/c1-7-19-13(17-22-16(19,5)6)12-10-8-18(9-11(10)12)14(20)21-15(2,3)4/h10-12H,7-9H2,1-6H3
InChIKeyYUTOFAYNADJHAD-UHFFFAOYSA-N
XLogP2.50
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 6-(4-ethyl-5,5-dimethyl-1,2,4-oxadiazol-3-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate with MolForge

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Related Compounds

tert-butyl (5R)-6-(4-methoxy-5,5-dimethyl-4H-1,2-oxazol-3-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 175560352
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
tert-butyl (1R,5S)-6-(1-methyl-2,3-dihydrotetrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 126708091
tert-butyl (1R,5S)-6-ethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 164877871
ethyl 4-methyl-3-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2-oxazole-5-carboxylate
CID 166520604
tert-butyl 6-[5-(hydroxymethyl)-4-methyl-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 166520652
tert-butyl (5R)-6-(4-bromo-5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 175560348
tert-butyl 6-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 166520473
tert-butyl (5R)-6-(4-methoxy-5,5-dimethyl-2-oxido-4H-1,2-oxazol-2-ium-3-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 175560390
tert-butyl 6-(2,2-dimethylpropylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 107238379
tert-butyl (1R,5S)-7-ethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 97178628
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(4-ethyl-5,5-dimethyl-1,2,4-oxadiazol-3-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl 6-(4-ethyl-5,5-dimethyl-1,2,4-oxadiazol-3-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 166520552) is tert-butyl 6-(4-ethyl-5,5-dimethyl-1,2,4-oxadiazol-3-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl 6-(4-ethyl-5,5-dimethyl-1,2,4-oxadiazol-3-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl 6-(4-ethyl-5,5-dimethyl-1,2,4-oxadiazol-3-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate is CCN1C(C2C3CN(C(=O)OC(C)(C)C)CC32)=NOC1(C)C.
What is the InChIKey of tert-butyl 6-(4-ethyl-5,5-dimethyl-1,2,4-oxadiazol-3-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is YUTOFAYNADJHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O3/c1-7-19-13(17-22-16(19,5)6)12-10-8-18(9-11(10)12)14(20)21-15(2,3)4/h10-12H,7-9H2,1-6H3.
What are the key properties of tert-butyl 6-(4-ethyl-5,5-dimethyl-1,2,4-oxadiazol-3-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl 6-(4-ethyl-5,5-dimethyl-1,2,4-oxadiazol-3-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 309.41 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(4-ethyl-5,5-dimethyl-1,2,4-oxadiazol-3-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 166520552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).