[3,5-bis(trifluoromethyl)phenyl]methyl (2Z)-2-[(3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-ylidene]acetate

C22H27F6NO4Si — CID 11699146

IUPAC[3,5-bis(trifluoromethyl)phenyl]methyl (2Z)-2-[(3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-ylidene]acetate
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N/C1=C\C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H27F6NO4Si/c1-12(33-34(5,6)20(2,3)4)18-16(29-19(18)31)10-17(30)32-11-13-7-14(21(23,24)25)9-15(8-13)22(26,27)28/h7-10,12,18H,11H2,1-6H3,(H,29,31)/b16-10-/t12-,18-/m1/s1
InChIKeyOEBNAJPLMMUBAG-IJVAAYCNSA-N
MW511.54 g/mol
LogP5.81
Rot. Bonds6

About [3,5-bis(trifluoromethyl)phenyl]methyl (2Z)-2-[(3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-ylidene]acetate

[3,5-bis(trifluoromethyl)phenyl]methyl (2Z)-2-[(3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-ylidene]acetate (PubChem CID 11699146) has the molecular formula C22H27F6NO4Si and a molecular weight of 511.54 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]methyl (2Z)-2-[(3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-ylidene]acetate.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]methyl (2Z)-2-[(3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-ylidene]acetate
PubChem CID11699146
Molecular FormulaC22H27F6NO4Si
Molecular Weight511.54 g/mol
Exact Mass511.16
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]methyl (2Z)-2-[(3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-ylidene]acetate
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N/C1=C\C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H27F6NO4Si/c1-12(33-34(5,6)20(2,3)4)18-16(29-19(18)31)10-17(30)32-11-13-7-14(21(23,24)25)9-15(8-13)22(26,27)28/h7-10,12,18H,11H2,1-6H3,(H,29,31)/b16-10-/t12-,18-/m1/s1
InChIKeyOEBNAJPLMMUBAG-IJVAAYCNSA-N
XLogP5.81
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.54
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl (2Z)-2-[(3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-ylidene]acetate?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl (2Z)-2-[(3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-ylidene]acetate (CID 11699146) is [3,5-bis(trifluoromethyl)phenyl]methyl (2Z)-2-[(3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-ylidene]acetate.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]methyl (2Z)-2-[(3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-ylidene]acetate?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]methyl (2Z)-2-[(3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-ylidene]acetate is C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N/C1=C\C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]methyl (2Z)-2-[(3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-ylidene]acetate?
The InChIKey is OEBNAJPLMMUBAG-IJVAAYCNSA-N. The full InChI is InChI=1S/C22H27F6NO4Si/c1-12(33-34(5,6)20(2,3)4)18-16(29-19(18)31)10-17(30)32-11-13-7-14(21(23,24)25)9-15(8-13)22(26,27)28/h7-10,12,18H,11H2,1-6H3,(H,29,31)/b16-10-/t12-,18-/m1/s1.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]methyl (2Z)-2-[(3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-ylidene]acetate?
[3,5-bis(trifluoromethyl)phenyl]methyl (2Z)-2-[(3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-ylidene]acetate has a molecular weight of 511.54 g/mol, XLogP of 5.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]methyl (2Z)-2-[(3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-ylidene]acetate is sourced from PubChem (CID 11699146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).