4-[(6S,7R)-6-ethyl-7-hydroxy-4-oxo-5-azaspiro[2.4]heptan-5-yl]-2-(trifluoromethyl)benzonitrile

C16H15F3N2O2 — CID 59556987

IUPAC4-[(6S,7R)-6-ethyl-7-hydroxy-4-oxo-5-azaspiro[2.4]heptan-5-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC[C@H]1[C@H](O)C2(CC2)C(=O)N1c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C16H15F3N2O2/c1-2-12-13(22)15(5-6-15)14(23)21(12)10-4-3-9(8-20)11(7-10)16(17,18)19/h3-4,7,12-13,22H,2,5-6H2,1H3/t12-,13-/m0/s1
InChIKeyHLPWRXFYJQCGQK-STQMWFEESA-N
MW324.30 g/mol
LogP2.84
Rot. Bonds2

About 4-[(6S,7R)-6-ethyl-7-hydroxy-4-oxo-5-azaspiro[2.4]heptan-5-yl]-2-(trifluoromethyl)benzonitrile

4-[(6S,7R)-6-ethyl-7-hydroxy-4-oxo-5-azaspiro[2.4]heptan-5-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 59556987) has the molecular formula C16H15F3N2O2 and a molecular weight of 324.30 g/mol. Its IUPAC name is 4-[(6S,7R)-6-ethyl-7-hydroxy-4-oxo-5-azaspiro[2.4]heptan-5-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(6S,7R)-6-ethyl-7-hydroxy-4-oxo-5-azaspiro[2.4]heptan-5-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID59556987
Molecular FormulaC16H15F3N2O2
Molecular Weight324.30 g/mol
Exact Mass324.11
IUPAC Name4-[(6S,7R)-6-ethyl-7-hydroxy-4-oxo-5-azaspiro[2.4]heptan-5-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC[C@H]1[C@H](O)C2(CC2)C(=O)N1c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C16H15F3N2O2/c1-2-12-13(22)15(5-6-15)14(23)21(12)10-4-3-9(8-20)11(7-10)16(17,18)19/h3-4,7,12-13,22H,2,5-6H2,1H3/t12-,13-/m0/s1
InChIKeyHLPWRXFYJQCGQK-STQMWFEESA-N
XLogP2.84
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(6S,7R)-6-ethyl-7-hydroxy-4-oxo-5-azaspiro[2.4]heptan-5-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(6S,7R)-6-ethyl-7-hydroxy-4-oxo-5-azaspiro[2.4]heptan-5-yl]-2-(trifluoromethyl)benzonitrile (CID 59556987) is 4-[(6S,7R)-6-ethyl-7-hydroxy-4-oxo-5-azaspiro[2.4]heptan-5-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(6S,7R)-6-ethyl-7-hydroxy-4-oxo-5-azaspiro[2.4]heptan-5-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(6S,7R)-6-ethyl-7-hydroxy-4-oxo-5-azaspiro[2.4]heptan-5-yl]-2-(trifluoromethyl)benzonitrile is CC[C@H]1[C@H](O)C2(CC2)C(=O)N1c1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-[(6S,7R)-6-ethyl-7-hydroxy-4-oxo-5-azaspiro[2.4]heptan-5-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is HLPWRXFYJQCGQK-STQMWFEESA-N. The full InChI is InChI=1S/C16H15F3N2O2/c1-2-12-13(22)15(5-6-15)14(23)21(12)10-4-3-9(8-20)11(7-10)16(17,18)19/h3-4,7,12-13,22H,2,5-6H2,1H3/t12-,13-/m0/s1.
What are the key properties of 4-[(6S,7R)-6-ethyl-7-hydroxy-4-oxo-5-azaspiro[2.4]heptan-5-yl]-2-(trifluoromethyl)benzonitrile?
4-[(6S,7R)-6-ethyl-7-hydroxy-4-oxo-5-azaspiro[2.4]heptan-5-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 324.30 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6S,7R)-6-ethyl-7-hydroxy-4-oxo-5-azaspiro[2.4]heptan-5-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 59556987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).