tert-butyl (5R)-6-(4-bromo-5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate

C14H19BrN2O3 — CID 175560348

IUPACtert-butyl (5R)-6-(4-bromo-5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCc1onc(C2C3CN(C(=O)OC(C)(C)C)C[C@H]32)c1Br
InChIInChI=1S/C14H19BrN2O3/c1-7-11(15)12(16-20-7)10-8-5-17(6-9(8)10)13(18)19-14(2,3)4/h8-10H,5-6H2,1-4H3/t8-,9?,10?/m1/s1
InChIKeyWBGCTCOLSRIFET-XNWIYYODSA-N
MW343.22 g/mol
LogP3.33
Rot. Bonds1

About tert-butyl (5R)-6-(4-bromo-5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl (5R)-6-(4-bromo-5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 175560348) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is tert-butyl (5R)-6-(4-bromo-5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (5R)-6-(4-bromo-5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID175560348
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Nametert-butyl (5R)-6-(4-bromo-5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCc1onc(C2C3CN(C(=O)OC(C)(C)C)C[C@H]32)c1Br
InChIInChI=1S/C14H19BrN2O3/c1-7-11(15)12(16-20-7)10-8-5-17(6-9(8)10)13(18)19-14(2,3)4/h8-10H,5-6H2,1-4H3/t8-,9?,10?/m1/s1
InChIKeyWBGCTCOLSRIFET-XNWIYYODSA-N
XLogP3.33
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (5R)-6-(4-bromo-5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate with MolForge

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Related Compounds

tert-butyl 6-(5-formyl-4-methyl-1,2-oxazol-3-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 166520576
tert-butyl 6-[5-(hydroxymethyl)-4-methyl-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 166520652
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-methyl-1,2-oxazol-3-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 166520473
methyl (5R)-6-(4-amino-5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 175560380
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 (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
tert-butyl (1S,5S)-6-(methylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 98125344
tert-butyl (1R,5R)-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 125129236
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
tert-butyl (3aS,6aS)-3-bromo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carboxylate
CID 58134953

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5R)-6-(4-bromo-5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl (5R)-6-(4-bromo-5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 175560348) is tert-butyl (5R)-6-(4-bromo-5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl (5R)-6-(4-bromo-5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl (5R)-6-(4-bromo-5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate is Cc1onc(C2C3CN(C(=O)OC(C)(C)C)C[C@H]32)c1Br.
What is the InChIKey of tert-butyl (5R)-6-(4-bromo-5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is WBGCTCOLSRIFET-XNWIYYODSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-7-11(15)12(16-20-7)10-8-5-17(6-9(8)10)13(18)19-14(2,3)4/h8-10H,5-6H2,1-4H3/t8-,9?,10?/m1/s1.
What are the key properties of tert-butyl (5R)-6-(4-bromo-5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl (5R)-6-(4-bromo-5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 343.22 g/mol, XLogP of 3.33, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5R)-6-(4-bromo-5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 175560348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).