[3-[2,2-bis[[2,3-dimethylbutan-2-yl(methyl)silyl]oxy]ethyl]-4-oxoazetidin-2-yl] acetate

C21H43NO5Si2 — CID 173390096

IUPAC[3-[2,2-bis[[2,3-dimethylbutan-2-yl(methyl)silyl]oxy]ethyl]-4-oxoazetidin-2-yl] acetate
SMILESCC(=O)OC1NC(=O)C1CC(O[SiH](C)C(C)(C)C(C)C)O[SiH](C)C(C)(C)C(C)C
InChIInChI=1S/C21H43NO5Si2/c1-13(2)20(6,7)28(10)26-17(27-29(11)21(8,9)14(3)4)12-16-18(24)22-19(16)25-15(5)23/h13-14,16-17,19,28-29H,12H2,1-11H3,(H,22,24)
InChIKeyVVRAFZMLHOQMRO-UHFFFAOYSA-N
MW445.75 g/mol
LogP3.95
Rot. Bonds11

About [3-[2,2-bis[[2,3-dimethylbutan-2-yl(methyl)silyl]oxy]ethyl]-4-oxoazetidin-2-yl] acetate

[3-[2,2-bis[[2,3-dimethylbutan-2-yl(methyl)silyl]oxy]ethyl]-4-oxoazetidin-2-yl] acetate (PubChem CID 173390096) has the molecular formula C21H43NO5Si2 and a molecular weight of 445.75 g/mol. Its IUPAC name is [3-[2,2-bis[[2,3-dimethylbutan-2-yl(methyl)silyl]oxy]ethyl]-4-oxoazetidin-2-yl] acetate.

Molecular Properties

Compound Name[3-[2,2-bis[[2,3-dimethylbutan-2-yl(methyl)silyl]oxy]ethyl]-4-oxoazetidin-2-yl] acetate
PubChem CID173390096
Molecular FormulaC21H43NO5Si2
Molecular Weight445.75 g/mol
Exact Mass445.27
IUPAC Name[3-[2,2-bis[[2,3-dimethylbutan-2-yl(methyl)silyl]oxy]ethyl]-4-oxoazetidin-2-yl] acetate
SMILESCC(=O)OC1NC(=O)C1CC(O[SiH](C)C(C)(C)C(C)C)O[SiH](C)C(C)(C)C(C)C
InChIInChI=1S/C21H43NO5Si2/c1-13(2)20(6,7)28(10)26-17(27-29(11)21(8,9)14(3)4)12-16-18(24)22-19(16)25-15(5)23/h13-14,16-17,19,28-29H,12H2,1-11H3,(H,22,24)
InChIKeyVVRAFZMLHOQMRO-UHFFFAOYSA-N
XLogP3.95
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.75
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[2,2-bis[[2,3-dimethylbutan-2-yl(methyl)silyl]oxy]ethyl]-4-oxoazetidin-2-yl] acetate?
The IUPAC name of [3-[2,2-bis[[2,3-dimethylbutan-2-yl(methyl)silyl]oxy]ethyl]-4-oxoazetidin-2-yl] acetate (CID 173390096) is [3-[2,2-bis[[2,3-dimethylbutan-2-yl(methyl)silyl]oxy]ethyl]-4-oxoazetidin-2-yl] acetate.
What is the SMILES notation for [3-[2,2-bis[[2,3-dimethylbutan-2-yl(methyl)silyl]oxy]ethyl]-4-oxoazetidin-2-yl] acetate?
The canonical SMILES for [3-[2,2-bis[[2,3-dimethylbutan-2-yl(methyl)silyl]oxy]ethyl]-4-oxoazetidin-2-yl] acetate is CC(=O)OC1NC(=O)C1CC(O[SiH](C)C(C)(C)C(C)C)O[SiH](C)C(C)(C)C(C)C.
What is the InChIKey of [3-[2,2-bis[[2,3-dimethylbutan-2-yl(methyl)silyl]oxy]ethyl]-4-oxoazetidin-2-yl] acetate?
The InChIKey is VVRAFZMLHOQMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43NO5Si2/c1-13(2)20(6,7)28(10)26-17(27-29(11)21(8,9)14(3)4)12-16-18(24)22-19(16)25-15(5)23/h13-14,16-17,19,28-29H,12H2,1-11H3,(H,22,24).
What are the key properties of [3-[2,2-bis[[2,3-dimethylbutan-2-yl(methyl)silyl]oxy]ethyl]-4-oxoazetidin-2-yl] acetate?
[3-[2,2-bis[[2,3-dimethylbutan-2-yl(methyl)silyl]oxy]ethyl]-4-oxoazetidin-2-yl] acetate has a molecular weight of 445.75 g/mol, XLogP of 3.95, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2,2-bis[[2,3-dimethylbutan-2-yl(methyl)silyl]oxy]ethyl]-4-oxoazetidin-2-yl] acetate is sourced from PubChem (CID 173390096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).