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

C22H29F3N2O2Si — CID 59556908

IUPAC4-[(6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-4-oxo-5-azaspiro[2.4]heptan-5-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC[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/C22H29F3N2O2Si/c1-7-17-18(29-30(5,6)20(2,3)4)21(10-11-21)19(28)27(17)15-9-8-14(13-26)16(12-15)22(23,24)25/h8-9,12,17-18H,7,10-11H2,1-6H3/t17-,18-/m0/s1
InChIKeyKEQSNPNKOKKTTB-ROUUACIJSA-N
MW438.57 g/mol
LogP5.87
Rot. Bonds4

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

4-[(6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-4-oxo-5-azaspiro[2.4]heptan-5-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 59556908) has the molecular formula C22H29F3N2O2Si and a molecular weight of 438.57 g/mol. Its IUPAC name is 4-[(6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-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-ethyl-4-oxo-5-azaspiro[2.4]heptan-5-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID59556908
Molecular FormulaC22H29F3N2O2Si
Molecular Weight438.57 g/mol
Exact Mass438.20
IUPAC Name4-[(6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-4-oxo-5-azaspiro[2.4]heptan-5-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC[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/C22H29F3N2O2Si/c1-7-17-18(29-30(5,6)20(2,3)4)21(10-11-21)19(28)27(17)15-9-8-14(13-26)16(12-15)22(23,24)25/h8-9,12,17-18H,7,10-11H2,1-6H3/t17-,18-/m0/s1
InChIKeyKEQSNPNKOKKTTB-ROUUACIJSA-N
XLogP5.87
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.57
LogP ≤ 55.87
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-ethyl-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-ethyl-4-oxo-5-azaspiro[2.4]heptan-5-yl]-2-(trifluoromethyl)benzonitrile (CID 59556908) is 4-[(6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-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-ethyl-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-ethyl-4-oxo-5-azaspiro[2.4]heptan-5-yl]-2-(trifluoromethyl)benzonitrile is CC[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-ethyl-4-oxo-5-azaspiro[2.4]heptan-5-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is KEQSNPNKOKKTTB-ROUUACIJSA-N. The full InChI is InChI=1S/C22H29F3N2O2Si/c1-7-17-18(29-30(5,6)20(2,3)4)21(10-11-21)19(28)27(17)15-9-8-14(13-26)16(12-15)22(23,24)25/h8-9,12,17-18H,7,10-11H2,1-6H3/t17-,18-/m0/s1.
What are the key properties of 4-[(6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-4-oxo-5-azaspiro[2.4]heptan-5-yl]-2-(trifluoromethyl)benzonitrile?
4-[(6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-4-oxo-5-azaspiro[2.4]heptan-5-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 438.57 g/mol, XLogP of 5.87, 4 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-ethyl-4-oxo-5-azaspiro[2.4]heptan-5-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 59556908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).