tert-butyl (1R,5R)-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate

C11H16F3NO2 — CID 125129236

IUPACtert-butyl (1R,5R)-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2C(C(F)(F)F)[C@@H]2C1
InChIInChI=1S/C11H16F3NO2/c1-10(2,3)17-9(16)15-4-6-7(5-15)8(6)11(12,13)14/h6-8H,4-5H2,1-3H3/t6-,7-/m1/s1
InChIKeyPLUWACDDCIOWAR-RNFRBKRXSA-N
MW251.25 g/mol
LogP2.66
Rot. Bonds

About tert-butyl (1R,5R)-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl (1R,5R)-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 125129236) has the molecular formula C11H16F3NO2 and a molecular weight of 251.25 g/mol. Its IUPAC name is tert-butyl (1R,5R)-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5R)-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID125129236
Molecular FormulaC11H16F3NO2
Molecular Weight251.25 g/mol
Exact Mass251.11
IUPAC Nametert-butyl (1R,5R)-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2C(C(F)(F)F)[C@@H]2C1
InChIInChI=1S/C11H16F3NO2/c1-10(2,3)17-9(16)15-4-6-7(5-15)8(6)11(12,13)14/h6-8H,4-5H2,1-3H3/t6-,7-/m1/s1
InChIKeyPLUWACDDCIOWAR-RNFRBKRXSA-N
XLogP2.66
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.25
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
tert-butyl 3-fluoroazetidine-1-carboxylate
CID 58394681
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,5S)-6-ethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 164877871
tert-butyl (1S,5R)-6-formyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 171363629
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl (3aS,6aR)-2-(2,2,2-trifluoroacetyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 167383689
tert-butyl (1R,5R)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 124527489
tert-butyl 6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 59529950
(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 170404412
tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane
CID 164877477

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5R)-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl (1R,5R)-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 125129236) is tert-butyl (1R,5R)-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl (1R,5R)-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl (1R,5R)-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate is CC(C)(C)OC(=O)N1C[C@H]2C(C(F)(F)F)[C@@H]2C1.
What is the InChIKey of tert-butyl (1R,5R)-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is PLUWACDDCIOWAR-RNFRBKRXSA-N. The full InChI is InChI=1S/C11H16F3NO2/c1-10(2,3)17-9(16)15-4-6-7(5-15)8(6)11(12,13)14/h6-8H,4-5H2,1-3H3/t6-,7-/m1/s1.
What are the key properties of tert-butyl (1R,5R)-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl (1R,5R)-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 251.25 g/mol, XLogP of 2.66, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5R)-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 125129236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).