[(1R,5S)-1-amino-3-azabicyclo[3.2.0]heptan-3-yl]-[4-(trifluoromethyl)piperidin-4-yl]methanone

C13H20F3N3O — CID 167775749

IUPAC[(1R,5S)-1-amino-3-azabicyclo[3.2.0]heptan-3-yl]-[4-(trifluoromethyl)piperidin-4-yl]methanone
SMILESN[C@]12CC[C@H]1CN(C(=O)C1(C(F)(F)F)CCNCC1)C2
InChIInChI=1S/C13H20F3N3O/c14-13(15,16)11(3-5-18-6-4-11)10(20)19-7-9-1-2-12(9,17)8-19/h9,18H,1-8,17H2/t9-,12-/m0/s1
InChIKeyAORPKWQSQJTMNE-CABZTGNLSA-N
MW291.32 g/mol
LogP0.87
Rot. Bonds1

About [(1R,5S)-1-amino-3-azabicyclo[3.2.0]heptan-3-yl]-[4-(trifluoromethyl)piperidin-4-yl]methanone

[(1R,5S)-1-amino-3-azabicyclo[3.2.0]heptan-3-yl]-[4-(trifluoromethyl)piperidin-4-yl]methanone (PubChem CID 167775749) has the molecular formula C13H20F3N3O and a molecular weight of 291.32 g/mol. Its IUPAC name is [(1R,5S)-1-amino-3-azabicyclo[3.2.0]heptan-3-yl]-[4-(trifluoromethyl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name[(1R,5S)-1-amino-3-azabicyclo[3.2.0]heptan-3-yl]-[4-(trifluoromethyl)piperidin-4-yl]methanone
PubChem CID167775749
Molecular FormulaC13H20F3N3O
Molecular Weight291.32 g/mol
Exact Mass291.16
IUPAC Name[(1R,5S)-1-amino-3-azabicyclo[3.2.0]heptan-3-yl]-[4-(trifluoromethyl)piperidin-4-yl]methanone
SMILESN[C@]12CC[C@H]1CN(C(=O)C1(C(F)(F)F)CCNCC1)C2
InChIInChI=1S/C13H20F3N3O/c14-13(15,16)11(3-5-18-6-4-11)10(20)19-7-9-1-2-12(9,17)8-19/h9,18H,1-8,17H2/t9-,12-/m0/s1
InChIKeyAORPKWQSQJTMNE-CABZTGNLSA-N
XLogP0.87
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-1-amino-3-azabicyclo[3.2.0]heptan-3-yl]-[4-(trifluoromethyl)piperidin-4-yl]methanone?
The IUPAC name of [(1R,5S)-1-amino-3-azabicyclo[3.2.0]heptan-3-yl]-[4-(trifluoromethyl)piperidin-4-yl]methanone (CID 167775749) is [(1R,5S)-1-amino-3-azabicyclo[3.2.0]heptan-3-yl]-[4-(trifluoromethyl)piperidin-4-yl]methanone.
What is the SMILES notation for [(1R,5S)-1-amino-3-azabicyclo[3.2.0]heptan-3-yl]-[4-(trifluoromethyl)piperidin-4-yl]methanone?
The canonical SMILES for [(1R,5S)-1-amino-3-azabicyclo[3.2.0]heptan-3-yl]-[4-(trifluoromethyl)piperidin-4-yl]methanone is N[C@]12CC[C@H]1CN(C(=O)C1(C(F)(F)F)CCNCC1)C2.
What is the InChIKey of [(1R,5S)-1-amino-3-azabicyclo[3.2.0]heptan-3-yl]-[4-(trifluoromethyl)piperidin-4-yl]methanone?
The InChIKey is AORPKWQSQJTMNE-CABZTGNLSA-N. The full InChI is InChI=1S/C13H20F3N3O/c14-13(15,16)11(3-5-18-6-4-11)10(20)19-7-9-1-2-12(9,17)8-19/h9,18H,1-8,17H2/t9-,12-/m0/s1.
What are the key properties of [(1R,5S)-1-amino-3-azabicyclo[3.2.0]heptan-3-yl]-[4-(trifluoromethyl)piperidin-4-yl]methanone?
[(1R,5S)-1-amino-3-azabicyclo[3.2.0]heptan-3-yl]-[4-(trifluoromethyl)piperidin-4-yl]methanone has a molecular weight of 291.32 g/mol, XLogP of 0.87, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-1-amino-3-azabicyclo[3.2.0]heptan-3-yl]-[4-(trifluoromethyl)piperidin-4-yl]methanone is sourced from PubChem (CID 167775749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).