4-[(6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-4-oxo-5-azaspiro[2.4]heptan-5-yl]-2-(trifluoromethyl)benzonitrile

C21H27F3N2O2Si — CID 59556921

IUPAC4-[(6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-4-oxo-5-azaspiro[2.4]heptan-5-yl]-2-(trifluoromethyl)benzonitrile
SMILESC[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)C2(CC2)C(=O)N1c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C21H27F3N2O2Si/c1-13-17(28-29(5,6)19(2,3)4)20(9-10-20)18(27)26(13)15-8-7-14(12-25)16(11-15)21(22,23)24/h7-8,11,13,17H,9-10H2,1-6H3/t13-,17-/m0/s1
InChIKeyASCNHIYWVLZDTG-GUYCJALGSA-N
MW424.54 g/mol
LogP5.48
Rot. Bonds3

About 4-[(6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-4-oxo-5-azaspiro[2.4]heptan-5-yl]-2-(trifluoromethyl)benzonitrile

4-[(6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-4-oxo-5-azaspiro[2.4]heptan-5-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 59556921) has the molecular formula C21H27F3N2O2Si and a molecular weight of 424.54 g/mol. Its IUPAC name is 4-[(6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-4-oxo-5-azaspiro[2.4]heptan-5-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-4-oxo-5-azaspiro[2.4]heptan-5-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID59556921
Molecular FormulaC21H27F3N2O2Si
Molecular Weight424.54 g/mol
Exact Mass424.18
IUPAC Name4-[(6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-4-oxo-5-azaspiro[2.4]heptan-5-yl]-2-(trifluoromethyl)benzonitrile
SMILESC[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)C2(CC2)C(=O)N1c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C21H27F3N2O2Si/c1-13-17(28-29(5,6)19(2,3)4)20(9-10-20)18(27)26(13)15-8-7-14(12-25)16(11-15)21(22,23)24/h7-8,11,13,17H,9-10H2,1-6H3/t13-,17-/m0/s1
InChIKeyASCNHIYWVLZDTG-GUYCJALGSA-N
XLogP5.48
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.54
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-4-oxo-5-azaspiro[2.4]heptan-5-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-4-oxo-5-azaspiro[2.4]heptan-5-yl]-2-(trifluoromethyl)benzonitrile (CID 59556921) is 4-[(6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-4-oxo-5-azaspiro[2.4]heptan-5-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-4-oxo-5-azaspiro[2.4]heptan-5-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-4-oxo-5-azaspiro[2.4]heptan-5-yl]-2-(trifluoromethyl)benzonitrile is C[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)C2(CC2)C(=O)N1c1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-[(6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-4-oxo-5-azaspiro[2.4]heptan-5-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is ASCNHIYWVLZDTG-GUYCJALGSA-N. The full InChI is InChI=1S/C21H27F3N2O2Si/c1-13-17(28-29(5,6)19(2,3)4)20(9-10-20)18(27)26(13)15-8-7-14(12-25)16(11-15)21(22,23)24/h7-8,11,13,17H,9-10H2,1-6H3/t13-,17-/m0/s1.
What are the key properties of 4-[(6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-4-oxo-5-azaspiro[2.4]heptan-5-yl]-2-(trifluoromethyl)benzonitrile?
4-[(6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-4-oxo-5-azaspiro[2.4]heptan-5-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 424.54 g/mol, XLogP of 5.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-4-oxo-5-azaspiro[2.4]heptan-5-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 59556921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).