1-[2-[tert-butyl(dimethyl)silyl]oxy-1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]piperidin-2-one

C19H30F5NO2SSi — CID 58122431

IUPAC1-[2-[tert-butyl(dimethyl)silyl]oxy-1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]piperidin-2-one
SMILESCC(C)(C)[Si](C)(C)OCC(c1cccc(S(F)(F)(F)(F)F)c1)N1CCCCC1=O
InChIInChI=1S/C19H30F5NO2SSi/c1-19(2,3)29(4,5)27-14-17(25-12-7-6-11-18(25)26)15-9-8-10-16(13-15)28(20,21,22,23)24/h8-10,13,17H,6-7,11-12,14H2,1-5H3
InChIKeyDZRBLZARHGRYLN-UHFFFAOYSA-N
MW459.60 g/mol
LogP7.42
Rot. Bonds6

About 1-[2-[tert-butyl(dimethyl)silyl]oxy-1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]piperidin-2-one

1-[2-[tert-butyl(dimethyl)silyl]oxy-1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]piperidin-2-one (PubChem CID 58122431) has the molecular formula C19H30F5NO2SSi and a molecular weight of 459.60 g/mol. Its IUPAC name is 1-[2-[tert-butyl(dimethyl)silyl]oxy-1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]piperidin-2-one.

Molecular Properties

Compound Name1-[2-[tert-butyl(dimethyl)silyl]oxy-1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]piperidin-2-one
PubChem CID58122431
Molecular FormulaC19H30F5NO2SSi
Molecular Weight459.60 g/mol
Exact Mass459.17
IUPAC Name1-[2-[tert-butyl(dimethyl)silyl]oxy-1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]piperidin-2-one
SMILESCC(C)(C)[Si](C)(C)OCC(c1cccc(S(F)(F)(F)(F)F)c1)N1CCCCC1=O
InChIInChI=1S/C19H30F5NO2SSi/c1-19(2,3)29(4,5)27-14-17(25-12-7-6-11-18(25)26)15-9-8-10-16(13-15)28(20,21,22,23)24/h8-10,13,17H,6-7,11-12,14H2,1-5H3
InChIKeyDZRBLZARHGRYLN-UHFFFAOYSA-N
XLogP7.42
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.60
LogP ≤ 57.42
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 1-[2-[tert-butyl(dimethyl)silyl]oxy-1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]piperidin-2-one?
The IUPAC name of 1-[2-[tert-butyl(dimethyl)silyl]oxy-1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]piperidin-2-one (CID 58122431) is 1-[2-[tert-butyl(dimethyl)silyl]oxy-1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]piperidin-2-one.
What is the SMILES notation for 1-[2-[tert-butyl(dimethyl)silyl]oxy-1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]piperidin-2-one?
The canonical SMILES for 1-[2-[tert-butyl(dimethyl)silyl]oxy-1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]piperidin-2-one is CC(C)(C)[Si](C)(C)OCC(c1cccc(S(F)(F)(F)(F)F)c1)N1CCCCC1=O.
What is the InChIKey of 1-[2-[tert-butyl(dimethyl)silyl]oxy-1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]piperidin-2-one?
The InChIKey is DZRBLZARHGRYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30F5NO2SSi/c1-19(2,3)29(4,5)27-14-17(25-12-7-6-11-18(25)26)15-9-8-10-16(13-15)28(20,21,22,23)24/h8-10,13,17H,6-7,11-12,14H2,1-5H3.
What are the key properties of 1-[2-[tert-butyl(dimethyl)silyl]oxy-1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]piperidin-2-one?
1-[2-[tert-butyl(dimethyl)silyl]oxy-1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]piperidin-2-one has a molecular weight of 459.60 g/mol, XLogP of 7.42, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[tert-butyl(dimethyl)silyl]oxy-1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]piperidin-2-one is sourced from PubChem (CID 58122431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).