3-benzyl-1-(2,2,2-trifluoroethoxy)-3-azabicyclo[3.2.0]heptane-2,4-dione

C15H14F3NO3 — CID 155971060

IUPAC3-benzyl-1-(2,2,2-trifluoroethoxy)-3-azabicyclo[3.2.0]heptane-2,4-dione
SMILESO=C1C2CCC2(OCC(F)(F)F)C(=O)N1Cc1ccccc1
InChIInChI=1S/C15H14F3NO3/c16-15(17,18)9-22-14-7-6-11(14)12(20)19(13(14)21)8-10-4-2-1-3-5-10/h1-5,11H,6-9H2
InChIKeyWNTSIMHXRKTDLU-UHFFFAOYSA-N
MW313.27 g/mol
LogP2.28
Rot. Bonds4

About 3-benzyl-1-(2,2,2-trifluoroethoxy)-3-azabicyclo[3.2.0]heptane-2,4-dione

3-benzyl-1-(2,2,2-trifluoroethoxy)-3-azabicyclo[3.2.0]heptane-2,4-dione (PubChem CID 155971060) has the molecular formula C15H14F3NO3 and a molecular weight of 313.27 g/mol. Its IUPAC name is 3-benzyl-1-(2,2,2-trifluoroethoxy)-3-azabicyclo[3.2.0]heptane-2,4-dione.

Molecular Properties

Compound Name3-benzyl-1-(2,2,2-trifluoroethoxy)-3-azabicyclo[3.2.0]heptane-2,4-dione
PubChem CID155971060
Molecular FormulaC15H14F3NO3
Molecular Weight313.27 g/mol
Exact Mass313.09
IUPAC Name3-benzyl-1-(2,2,2-trifluoroethoxy)-3-azabicyclo[3.2.0]heptane-2,4-dione
SMILESO=C1C2CCC2(OCC(F)(F)F)C(=O)N1Cc1ccccc1
InChIInChI=1S/C15H14F3NO3/c16-15(17,18)9-22-14-7-6-11(14)12(20)19(13(14)21)8-10-4-2-1-3-5-10/h1-5,11H,6-9H2
InChIKeyWNTSIMHXRKTDLU-UHFFFAOYSA-N
XLogP2.28
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.27
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-(2,2,2-trifluoroethoxy)-3-azabicyclo[3.2.0]heptane-2,4-dione?
The IUPAC name of 3-benzyl-1-(2,2,2-trifluoroethoxy)-3-azabicyclo[3.2.0]heptane-2,4-dione (CID 155971060) is 3-benzyl-1-(2,2,2-trifluoroethoxy)-3-azabicyclo[3.2.0]heptane-2,4-dione.
What is the SMILES notation for 3-benzyl-1-(2,2,2-trifluoroethoxy)-3-azabicyclo[3.2.0]heptane-2,4-dione?
The canonical SMILES for 3-benzyl-1-(2,2,2-trifluoroethoxy)-3-azabicyclo[3.2.0]heptane-2,4-dione is O=C1C2CCC2(OCC(F)(F)F)C(=O)N1Cc1ccccc1.
What is the InChIKey of 3-benzyl-1-(2,2,2-trifluoroethoxy)-3-azabicyclo[3.2.0]heptane-2,4-dione?
The InChIKey is WNTSIMHXRKTDLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3NO3/c16-15(17,18)9-22-14-7-6-11(14)12(20)19(13(14)21)8-10-4-2-1-3-5-10/h1-5,11H,6-9H2.
What are the key properties of 3-benzyl-1-(2,2,2-trifluoroethoxy)-3-azabicyclo[3.2.0]heptane-2,4-dione?
3-benzyl-1-(2,2,2-trifluoroethoxy)-3-azabicyclo[3.2.0]heptane-2,4-dione has a molecular weight of 313.27 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-(2,2,2-trifluoroethoxy)-3-azabicyclo[3.2.0]heptane-2,4-dione is sourced from PubChem (CID 155971060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).