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

C13H19F3N2O3 — CID 86653638

IUPACtert-butyl (1S,3S,5S)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](CNC(=O)C(F)(F)F)C[C@@H]2C[C@@H]21
InChIInChI=1S/C13H19F3N2O3/c1-12(2,3)21-11(20)18-8(4-7-5-9(7)18)6-17-10(19)13(14,15)16/h7-9H,4-6H2,1-3H3,(H,17,19)/t7-,8+,9+/m1/s1
InChIKeyHDTHXZJMVIRTHT-VGMNWLOBSA-N
MW308.30 g/mol
LogP2.06
Rot. Bonds2

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

tert-butyl (1S,3S,5S)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 86653638) has the molecular formula C13H19F3N2O3 and a molecular weight of 308.30 g/mol. Its IUPAC name is tert-butyl (1S,3S,5S)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,3S,5S)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
PubChem CID86653638
Molecular FormulaC13H19F3N2O3
Molecular Weight308.30 g/mol
Exact Mass308.13
IUPAC Nametert-butyl (1S,3S,5S)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](CNC(=O)C(F)(F)F)C[C@@H]2C[C@@H]21
InChIInChI=1S/C13H19F3N2O3/c1-12(2,3)21-11(20)18-8(4-7-5-9(7)18)6-17-10(19)13(14,15)16/h7-9H,4-6H2,1-3H3,(H,17,19)/t7-,8+,9+/m1/s1
InChIKeyHDTHXZJMVIRTHT-VGMNWLOBSA-N
XLogP2.06
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 ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,3S,5S)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of tert-butyl (1S,3S,5S)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (CID 86653638) is tert-butyl (1S,3S,5S)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.
What is the SMILES notation for tert-butyl (1S,3S,5S)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for tert-butyl (1S,3S,5S)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is CC(C)(C)OC(=O)N1[C@H](CNC(=O)C(F)(F)F)C[C@@H]2C[C@@H]21.
What is the InChIKey of tert-butyl (1S,3S,5S)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is HDTHXZJMVIRTHT-VGMNWLOBSA-N. The full InChI is InChI=1S/C13H19F3N2O3/c1-12(2,3)21-11(20)18-8(4-7-5-9(7)18)6-17-10(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 (1S,3S,5S)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
tert-butyl (1S,3S,5S)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 308.30 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,3S,5S)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 86653638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).