1-[(1R,5S)-1-amino-3-azabicyclo[3.2.0]heptan-3-yl]-3,3,3-trifluoro-2,2-dimethylpropan-1-one

C11H17F3N2O — CID 138014708

IUPAC1-[(1R,5S)-1-amino-3-azabicyclo[3.2.0]heptan-3-yl]-3,3,3-trifluoro-2,2-dimethylpropan-1-one
SMILESCC(C)(C(=O)N1C[C@@H]2CC[C@]2(N)C1)C(F)(F)F
InChIInChI=1S/C11H17F3N2O/c1-9(2,11(12,13)14)8(17)16-5-7-3-4-10(7,15)6-16/h7H,3-6,15H2,1-2H3/t7-,10-/m0/s1
InChIKeyMZXKUGPSEHJGPA-XVKPBYJWSA-N
MW250.26 g/mol
LogP1.52
Rot. Bonds1

About 1-[(1R,5S)-1-amino-3-azabicyclo[3.2.0]heptan-3-yl]-3,3,3-trifluoro-2,2-dimethylpropan-1-one

1-[(1R,5S)-1-amino-3-azabicyclo[3.2.0]heptan-3-yl]-3,3,3-trifluoro-2,2-dimethylpropan-1-one (PubChem CID 138014708) has the molecular formula C11H17F3N2O and a molecular weight of 250.26 g/mol. Its IUPAC name is 1-[(1R,5S)-1-amino-3-azabicyclo[3.2.0]heptan-3-yl]-3,3,3-trifluoro-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[(1R,5S)-1-amino-3-azabicyclo[3.2.0]heptan-3-yl]-3,3,3-trifluoro-2,2-dimethylpropan-1-one
PubChem CID138014708
Molecular FormulaC11H17F3N2O
Molecular Weight250.26 g/mol
Exact Mass250.13
IUPAC Name1-[(1R,5S)-1-amino-3-azabicyclo[3.2.0]heptan-3-yl]-3,3,3-trifluoro-2,2-dimethylpropan-1-one
SMILESCC(C)(C(=O)N1C[C@@H]2CC[C@]2(N)C1)C(F)(F)F
InChIInChI=1S/C11H17F3N2O/c1-9(2,11(12,13)14)8(17)16-5-7-3-4-10(7,15)6-16/h7H,3-6,15H2,1-2H3/t7-,10-/m0/s1
InChIKeyMZXKUGPSEHJGPA-XVKPBYJWSA-N
XLogP1.52
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S)-1-amino-3-azabicyclo[3.2.0]heptan-3-yl]-3,3,3-trifluoro-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[(1R,5S)-1-amino-3-azabicyclo[3.2.0]heptan-3-yl]-3,3,3-trifluoro-2,2-dimethylpropan-1-one (CID 138014708) is 1-[(1R,5S)-1-amino-3-azabicyclo[3.2.0]heptan-3-yl]-3,3,3-trifluoro-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[(1R,5S)-1-amino-3-azabicyclo[3.2.0]heptan-3-yl]-3,3,3-trifluoro-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[(1R,5S)-1-amino-3-azabicyclo[3.2.0]heptan-3-yl]-3,3,3-trifluoro-2,2-dimethylpropan-1-one is CC(C)(C(=O)N1C[C@@H]2CC[C@]2(N)C1)C(F)(F)F.
What is the InChIKey of 1-[(1R,5S)-1-amino-3-azabicyclo[3.2.0]heptan-3-yl]-3,3,3-trifluoro-2,2-dimethylpropan-1-one?
The InChIKey is MZXKUGPSEHJGPA-XVKPBYJWSA-N. The full InChI is InChI=1S/C11H17F3N2O/c1-9(2,11(12,13)14)8(17)16-5-7-3-4-10(7,15)6-16/h7H,3-6,15H2,1-2H3/t7-,10-/m0/s1.
What are the key properties of 1-[(1R,5S)-1-amino-3-azabicyclo[3.2.0]heptan-3-yl]-3,3,3-trifluoro-2,2-dimethylpropan-1-one?
1-[(1R,5S)-1-amino-3-azabicyclo[3.2.0]heptan-3-yl]-3,3,3-trifluoro-2,2-dimethylpropan-1-one has a molecular weight of 250.26 g/mol, XLogP of 1.52, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5S)-1-amino-3-azabicyclo[3.2.0]heptan-3-yl]-3,3,3-trifluoro-2,2-dimethylpropan-1-one is sourced from PubChem (CID 138014708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).