tert-butyl (1R,2S,5S)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

C13H19F3N2O3 — CID 59153368

IUPACtert-butyl (1R,2S,5S)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2C[C@H]2[C@H]1CNC(=O)C(F)(F)F
InChIInChI=1S/C13H19F3N2O3/c1-12(2,3)21-11(20)18-6-7-4-8(7)9(18)5-17-10(19)13(14,15)16/h7-9H,4-6H2,1-3H3,(H,17,19)/t7-,8-,9-/m1/s1
InChIKeyNKNVYKJIHRBWGE-IWSPIJDZSA-N
MW308.30 g/mol
LogP1.92
Rot. Bonds2

About tert-butyl (1R,2S,5S)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl (1R,2S,5S)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 59153368) has the molecular formula C13H19F3N2O3 and a molecular weight of 308.30 g/mol. Its IUPAC name is tert-butyl (1R,2S,5S)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,2S,5S)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID59153368
Molecular FormulaC13H19F3N2O3
Molecular Weight308.30 g/mol
Exact Mass308.13
IUPAC Nametert-butyl (1R,2S,5S)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2C[C@H]2[C@H]1CNC(=O)C(F)(F)F
InChIInChI=1S/C13H19F3N2O3/c1-12(2,3)21-11(20)18-6-7-4-8(7)9(18)5-17-10(19)13(14,15)16/h7-9H,4-6H2,1-3H3,(H,17,19)/t7-,8-,9-/m1/s1
InChIKeyNKNVYKJIHRBWGE-IWSPIJDZSA-N
XLogP1.92
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl (1R,2S,5S)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,2S,5S)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl (1R,2S,5S)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 59153368) is tert-butyl (1R,2S,5S)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl (1R,2S,5S)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl (1R,2S,5S)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is CC(C)(C)OC(=O)N1C[C@H]2C[C@H]2[C@H]1CNC(=O)C(F)(F)F.
What is the InChIKey of tert-butyl (1R,2S,5S)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is NKNVYKJIHRBWGE-IWSPIJDZSA-N. The full InChI is InChI=1S/C13H19F3N2O3/c1-12(2,3)21-11(20)18-6-7-4-8(7)9(18)5-17-10(19)13(14,15)16/h7-9H,4-6H2,1-3H3,(H,17,19)/t7-,8-,9-/m1/s1.
What are the key properties of tert-butyl (1R,2S,5S)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl (1R,2S,5S)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 308.30 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,2S,5S)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 59153368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).