tert-butyl (2R)-2-(2,2,2-trifluoro-1-hydroxyethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate

C12H18F3NO3 — CID 166591355

IUPACtert-butyl (2R)-2-(2,2,2-trifluoro-1-hydroxyethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC2[C@@H]1C(O)C(F)(F)F
InChIInChI=1S/C12H18F3NO3/c1-11(2,3)19-10(18)16-5-6-4-7(6)8(16)9(17)12(13,14)15/h6-9,17H,4-5H2,1-3H3/t6?,7?,8-,9?/m1/s1
InChIKeyJIOGZCNNEUGMHX-DIVUHBNLSA-N
MW281.27 g/mol
LogP2.16
Rot. Bonds1

About tert-butyl (2R)-2-(2,2,2-trifluoro-1-hydroxyethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl (2R)-2-(2,2,2-trifluoro-1-hydroxyethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 166591355) has the molecular formula C12H18F3NO3 and a molecular weight of 281.27 g/mol. Its IUPAC name is tert-butyl (2R)-2-(2,2,2-trifluoro-1-hydroxyethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-(2,2,2-trifluoro-1-hydroxyethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID166591355
Molecular FormulaC12H18F3NO3
Molecular Weight281.27 g/mol
Exact Mass281.12
IUPAC Nametert-butyl (2R)-2-(2,2,2-trifluoro-1-hydroxyethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC2[C@@H]1C(O)C(F)(F)F
InChIInChI=1S/C12H18F3NO3/c1-11(2,3)19-10(18)16-5-6-4-7(6)8(16)9(17)12(13,14)15/h6-9,17H,4-5H2,1-3H3/t6?,7?,8-,9?/m1/s1
InChIKeyJIOGZCNNEUGMHX-DIVUHBNLSA-N
XLogP2.16
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-(2,2,2-trifluoro-1-hydroxyethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl (2R)-2-(2,2,2-trifluoro-1-hydroxyethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 166591355) is tert-butyl (2R)-2-(2,2,2-trifluoro-1-hydroxyethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-(2,2,2-trifluoro-1-hydroxyethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-(2,2,2-trifluoro-1-hydroxyethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate is CC(C)(C)OC(=O)N1CC2CC2[C@@H]1C(O)C(F)(F)F.
What is the InChIKey of tert-butyl (2R)-2-(2,2,2-trifluoro-1-hydroxyethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is JIOGZCNNEUGMHX-DIVUHBNLSA-N. The full InChI is InChI=1S/C12H18F3NO3/c1-11(2,3)19-10(18)16-5-6-4-7(6)8(16)9(17)12(13,14)15/h6-9,17H,4-5H2,1-3H3/t6?,7?,8-,9?/m1/s1.
What are the key properties of tert-butyl (2R)-2-(2,2,2-trifluoro-1-hydroxyethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl (2R)-2-(2,2,2-trifluoro-1-hydroxyethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 281.27 g/mol, XLogP of 2.16, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-(2,2,2-trifluoro-1-hydroxyethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 166591355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).