(6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5-[4-methyl-3-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-4-one

C21H30F3NO2Si — CID 89469222

IUPAC(6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5-[4-methyl-3-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-4-one
SMILESCc1ccc(N2C(=O)C3(CC3)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2C)cc1C(F)(F)F
InChIInChI=1S/C21H30F3NO2Si/c1-13-8-9-15(12-16(13)21(22,23)24)25-14(2)17(20(10-11-20)18(25)26)27-28(6,7)19(3,4)5/h8-9,12,14,17H,10-11H2,1-7H3/t14-,17-/m0/s1
InChIKeyFKMGGXPNBGUGCH-YOEHRIQHSA-N
MW413.56 g/mol
LogP5.92
Rot. Bonds3

About (6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5-[4-methyl-3-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-4-one

(6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5-[4-methyl-3-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-4-one (PubChem CID 89469222) has the molecular formula C21H30F3NO2Si and a molecular weight of 413.56 g/mol. Its IUPAC name is (6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5-[4-methyl-3-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-4-one.

Molecular Properties

Compound Name(6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5-[4-methyl-3-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-4-one
PubChem CID89469222
Molecular FormulaC21H30F3NO2Si
Molecular Weight413.56 g/mol
Exact Mass413.20
IUPAC Name(6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5-[4-methyl-3-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-4-one
SMILESCc1ccc(N2C(=O)C3(CC3)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2C)cc1C(F)(F)F
InChIInChI=1S/C21H30F3NO2Si/c1-13-8-9-15(12-16(13)21(22,23)24)25-14(2)17(20(10-11-20)18(25)26)27-28(6,7)19(3,4)5/h8-9,12,14,17H,10-11H2,1-7H3/t14-,17-/m0/s1
InChIKeyFKMGGXPNBGUGCH-YOEHRIQHSA-N
XLogP5.92
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.56
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5-[4-methyl-3-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-4-one?
The IUPAC name of (6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5-[4-methyl-3-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-4-one (CID 89469222) is (6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5-[4-methyl-3-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-4-one.
What is the SMILES notation for (6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5-[4-methyl-3-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-4-one?
The canonical SMILES for (6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5-[4-methyl-3-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-4-one is Cc1ccc(N2C(=O)C3(CC3)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2C)cc1C(F)(F)F.
What is the InChIKey of (6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5-[4-methyl-3-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-4-one?
The InChIKey is FKMGGXPNBGUGCH-YOEHRIQHSA-N. The full InChI is InChI=1S/C21H30F3NO2Si/c1-13-8-9-15(12-16(13)21(22,23)24)25-14(2)17(20(10-11-20)18(25)26)27-28(6,7)19(3,4)5/h8-9,12,14,17H,10-11H2,1-7H3/t14-,17-/m0/s1.
What are the key properties of (6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5-[4-methyl-3-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-4-one?
(6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5-[4-methyl-3-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-4-one has a molecular weight of 413.56 g/mol, XLogP of 5.92, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5-[4-methyl-3-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-4-one is sourced from PubChem (CID 89469222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).