5-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C25H34N2O4Si — CID 24960686

IUPAC5-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC(O[Si](C)(C)C(C)(C)C)C1C(=O)NC1C1=CCC2C(=O)N(c3ccccc3)C(=O)C2C1
InChIInChI=1S/C25H34N2O4Si/c1-15(31-32(5,6)25(2,3)4)20-21(26-22(20)28)16-12-13-18-19(14-16)24(30)27(23(18)29)17-10-8-7-9-11-17/h7-12,15,18-21H,13-14H2,1-6H3,(H,26,28)
InChIKeySYYKXVOTQFQGFP-UHFFFAOYSA-N
MW454.64 g/mol
LogP4.04
Rot. Bonds5

About 5-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

5-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 24960686) has the molecular formula C25H34N2O4Si and a molecular weight of 454.64 g/mol. Its IUPAC name is 5-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name5-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID24960686
Molecular FormulaC25H34N2O4Si
Molecular Weight454.64 g/mol
Exact Mass454.23
IUPAC Name5-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC(O[Si](C)(C)C(C)(C)C)C1C(=O)NC1C1=CCC2C(=O)N(c3ccccc3)C(=O)C2C1
InChIInChI=1S/C25H34N2O4Si/c1-15(31-32(5,6)25(2,3)4)20-21(26-22(20)28)16-12-13-18-19(14-16)24(30)27(23(18)29)17-10-8-7-9-11-17/h7-12,15,18-21H,13-14H2,1-6H3,(H,26,28)
InChIKeySYYKXVOTQFQGFP-UHFFFAOYSA-N
XLogP4.04
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.64
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 4-[(2S,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]cyclohex-4-ene-1,2-dicarboxylate
CID 66952836
(3S,4S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(2-ethyl-1,3-dihydroxy-4,7-dihydroisoindol-5-yl)azetidin-2-one
CID 91351056
(3S,4R)-4-benzylselanyl-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]azetidin-2-one
CID 11165439
dimethyl 4-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]cyclohexa-1,4-diene-1,2-dicarboxylate
CID 70793058
3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methylsulfonylazetidin-2-one
CID 14486195
(3R,4S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(2-phenylsulfanylethynyl)azetidin-2-one
CID 54544109
(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(3R)-4-oxo-2,3-dihydrochromen-3-yl]azetidin-2-one
CID 57099887
phenyl (2S)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanedithioate
CID 57126235
(2S,2aR)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2a,8-dihydro-2H-azeto[2,1-b][1,3]benzoselenazin-1-one
CID 11211631
5-acetyl-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 13220904
[(2R)-3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] acetate
CID 123285270
[(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] 2-phenylbutanoate
CID 15678041

Frequently Asked Questions

What is the IUPAC name of 5-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 5-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 24960686) is 5-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 5-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 5-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CC(O[Si](C)(C)C(C)(C)C)C1C(=O)NC1C1=CCC2C(=O)N(c3ccccc3)C(=O)C2C1.
What is the InChIKey of 5-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is SYYKXVOTQFQGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O4Si/c1-15(31-32(5,6)25(2,3)4)20-21(26-22(20)28)16-12-13-18-19(14-16)24(30)27(23(18)29)17-10-8-7-9-11-17/h7-12,15,18-21H,13-14H2,1-6H3,(H,26,28).
What are the key properties of 5-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
5-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 454.64 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 24960686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).