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

C15H20F2N2O3 — CID 166520506

IUPACtert-butyl 6-[5-(difluoromethyl)-4-methyl-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCc1c(C2C3CN(C(=O)OC(C)(C)C)CC32)noc1C(F)F
InChIInChI=1S/C15H20F2N2O3/c1-7-11(18-22-12(7)13(16)17)10-8-5-19(6-9(8)10)14(20)21-15(2,3)4/h8-10,13H,5-6H2,1-4H3
InChIKeyMQUUTPMQYQUTPE-UHFFFAOYSA-N
MW314.33 g/mol
LogP3.50
Rot. Bonds2

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

tert-butyl 6-[5-(difluoromethyl)-4-methyl-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 166520506) has the molecular formula C15H20F2N2O3 and a molecular weight of 314.33 g/mol. Its IUPAC name is tert-butyl 6-[5-(difluoromethyl)-4-methyl-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[5-(difluoromethyl)-4-methyl-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID166520506
Molecular FormulaC15H20F2N2O3
Molecular Weight314.33 g/mol
Exact Mass314.14
IUPAC Nametert-butyl 6-[5-(difluoromethyl)-4-methyl-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCc1c(C2C3CN(C(=O)OC(C)(C)C)CC32)noc1C(F)F
InChIInChI=1S/C15H20F2N2O3/c1-7-11(18-22-12(7)13(16)17)10-8-5-19(6-9(8)10)14(20)21-15(2,3)4/h8-10,13H,5-6H2,1-4H3
InChIKeyMQUUTPMQYQUTPE-UHFFFAOYSA-N
XLogP3.50
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

Tert-butyl 3-[[5-cyclopropyl-3-[2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 67983933
Tert-butyl 1-[5-(trifluoromethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 71250511
Tert-butyl 1-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 71250568
Tert-butyl 1-[4-(trifluoromethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 71250614
Tert-butyl 3-((5-cyclopropyl-3-((trans)-2-(trifluoromethyl)cyclohexyl)isoxazol-4-yl)methoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 86704411
tert-butyl (5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 130283281
Tert-butyl 1-[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 156077286
Tert-butyl 4-[4-(1,1-difluoroethyl)-1,2-oxazol-3-yl]piperidine-1-carboxylate
CID 156077327
3-(3-Azabicyclo[3.1.0]hexan-6-yl)-5-(difluoromethyl)-4-methyl-1,2-oxazole
CID 167524477
3-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-5-(difluoromethyl)-4-methyl-1,2-oxazole
CID 169736276
3-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-5-(difluoromethyl)-4-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid
CID 175855242
tert-butyl (1S,5R)-6-[5-(difluoromethyl)-4-methyl-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 175855315

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[5-(difluoromethyl)-4-methyl-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl 6-[5-(difluoromethyl)-4-methyl-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 166520506) is tert-butyl 6-[5-(difluoromethyl)-4-methyl-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl 6-[5-(difluoromethyl)-4-methyl-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl 6-[5-(difluoromethyl)-4-methyl-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is Cc1c(C2C3CN(C(=O)OC(C)(C)C)CC32)noc1C(F)F.
What is the InChIKey of tert-butyl 6-[5-(difluoromethyl)-4-methyl-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is MQUUTPMQYQUTPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N2O3/c1-7-11(18-22-12(7)13(16)17)10-8-5-19(6-9(8)10)14(20)21-15(2,3)4/h8-10,13H,5-6H2,1-4H3.
What are the key properties of tert-butyl 6-[5-(difluoromethyl)-4-methyl-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl 6-[5-(difluoromethyl)-4-methyl-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 314.33 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[5-(difluoromethyl)-4-methyl-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 166520506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).