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

C16H26N2O5 — CID 175560390

IUPACtert-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
SMILESCOC1C(C2C3CN(C(=O)OC(C)(C)C)C[C@H]32)=[N+]([O-])OC1(C)C
InChIInChI=1S/C16H26N2O5/c1-15(2,3)22-14(19)17-7-9-10(8-17)11(9)12-13(21-6)16(4,5)23-18(12)20/h9-11,13H,7-8H2,1-6H3/t9-,10?,11?,13?/m1/s1
InChIKeyWIYYRKXOJSFJRT-VHSBIODMSA-N
MW326.39 g/mol
LogP1.79
Rot. Bonds2

About 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

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 (PubChem CID 175560390) has the molecular formula C16H26N2O5 and a molecular weight of 326.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID175560390
Molecular FormulaC16H26N2O5
Molecular Weight326.39 g/mol
Exact Mass326.18
IUPAC Nametert-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
SMILESCOC1C(C2C3CN(C(=O)OC(C)(C)C)C[C@H]32)=[N+]([O-])OC1(C)C
InChIInChI=1S/C16H26N2O5/c1-15(2,3)22-14(19)17-7-9-10(8-17)11(9)12-13(21-6)16(4,5)23-18(12)20/h9-11,13H,7-8H2,1-6H3/t9-,10?,11?,13?/m1/s1
InChIKeyWIYYRKXOJSFJRT-VHSBIODMSA-N
XLogP1.79
TPSA74.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Launch Full Analysis

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 (3S,4S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 57078219
tert-butyl 6-(4-ethyl-5,5-dimethyl-1,2,4-oxadiazol-3-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 166520552
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
tert-butyl (1R,5R)-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 125129236
tert-butyl (1S,5S)-6-(methylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 98125344
tert-butyl 6-(3-methoxy-3-oxopropanoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 135396371
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 (3R,4R,5R,6S)-3,4,5,6-tetrahydroxyazepane-1-carboxylate
CID 139845782
tert-butyl (1R,5S)-6-ethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 164877871

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC1C(C2C3CN(C(=O)OC(C)(C)C)C[C@H]32)=[N+]([O-])OC1(C)C.
What is the InChIKey of 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?
The InChIKey is WIYYRKXOJSFJRT-VHSBIODMSA-N. The full InChI is InChI=1S/C16H26N2O5/c1-15(2,3)22-14(19)17-7-9-10(8-17)11(9)12-13(21-6)16(4,5)23-18(12)20/h9-11,13H,7-8H2,1-6H3/t9-,10?,11?,13?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 326.39 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175560390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).