(2S,2aR)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2a,8-dihydro-2H-azeto[2,1-b][1,3]benzoselenazin-1-one

C18H27NO2SeSi — CID 11211631

IUPAC(2S,2aR)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2a,8-dihydro-2H-azeto[2,1-b][1,3]benzoselenazin-1-one
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N2Cc3ccccc3[Se][C@H]12
InChIInChI=1S/C18H27NO2SeSi/c1-12(21-23(5,6)18(2,3)4)15-16(20)19-11-13-9-7-8-10-14(13)22-17(15)19/h7-10,12,15,17H,11H2,1-6H3/t12-,15+,17-/m1/s1
InChIKeyHICYESURIPGNSM-ISTRZQFTSA-N
MW396.47 g/mol
LogP2.72
Rot. Bonds3

About (2S,2aR)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2a,8-dihydro-2H-azeto[2,1-b][1,3]benzoselenazin-1-one

(2S,2aR)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2a,8-dihydro-2H-azeto[2,1-b][1,3]benzoselenazin-1-one (PubChem CID 11211631) has the molecular formula C18H27NO2SeSi and a molecular weight of 396.47 g/mol. Its IUPAC name is (2S,2aR)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2a,8-dihydro-2H-azeto[2,1-b][1,3]benzoselenazin-1-one.

Molecular Properties

Compound Name(2S,2aR)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2a,8-dihydro-2H-azeto[2,1-b][1,3]benzoselenazin-1-one
PubChem CID11211631
Molecular FormulaC18H27NO2SeSi
Molecular Weight396.47 g/mol
Exact Mass397.10
IUPAC Name(2S,2aR)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2a,8-dihydro-2H-azeto[2,1-b][1,3]benzoselenazin-1-one
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N2Cc3ccccc3[Se][C@H]12
InChIInChI=1S/C18H27NO2SeSi/c1-12(21-23(5,6)18(2,3)4)15-16(20)19-11-13-9-7-8-10-14(13)22-17(15)19/h7-10,12,15,17H,11H2,1-6H3/t12-,15+,17-/m1/s1
InChIKeyHICYESURIPGNSM-ISTRZQFTSA-N
XLogP2.72
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R)-1-benzyl-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-hydroxyazetidin-2-one
CID 155677974
(6S,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-ethenyl-1-azabicyclo[4.2.0]oct-4-en-8-one
CID 11220537
(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(2-phenylethynyl)-1-prop-2-ynylazetidin-2-one
CID 102414598
(5R,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-ethenyl-1-azabicyclo[3.2.0]hept-2-en-7-one
CID 177385780
[(2R,3R)-2-benzoyloxy-3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-1-yl]methyl benzoate
CID 67850594
5-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 24960686
methyl 2-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-(1-phenyl-1-sulfanylidenepropan-2-yl)azetidin-1-yl]acetate
CID 76501200
methyl (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 14257185
benzyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-ethenyl-4-oxoazetidin-1-yl]acetate
CID 101370654
(7R,8S)-8-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5,9-dioxo-1-azabicyclo[5.2.0]non-2-ene-2-carboxylic acid
CID 67755645
(3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(3-phenylpropanoyl)azetidin-2-one
CID 44550582
(2S)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(2-methoxy-2-oxoethyl)-4-oxoazetidin-2-yl]propanoic acid
CID 70356135

Frequently Asked Questions

What is the IUPAC name of (2S,2aR)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2a,8-dihydro-2H-azeto[2,1-b][1,3]benzoselenazin-1-one?
The IUPAC name of (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) is (2S,2aR)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2a,8-dihydro-2H-azeto[2,1-b][1,3]benzoselenazin-1-one.
What is the SMILES notation for (2S,2aR)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2a,8-dihydro-2H-azeto[2,1-b][1,3]benzoselenazin-1-one?
The canonical SMILES for (2S,2aR)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2a,8-dihydro-2H-azeto[2,1-b][1,3]benzoselenazin-1-one is C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N2Cc3ccccc3[Se][C@H]12.
What is the InChIKey of (2S,2aR)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2a,8-dihydro-2H-azeto[2,1-b][1,3]benzoselenazin-1-one?
The InChIKey is HICYESURIPGNSM-ISTRZQFTSA-N. The full InChI is InChI=1S/C18H27NO2SeSi/c1-12(21-23(5,6)18(2,3)4)15-16(20)19-11-13-9-7-8-10-14(13)22-17(15)19/h7-10,12,15,17H,11H2,1-6H3/t12-,15+,17-/m1/s1.
What are the key properties of (2S,2aR)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2a,8-dihydro-2H-azeto[2,1-b][1,3]benzoselenazin-1-one?
(2S,2aR)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2a,8-dihydro-2H-azeto[2,1-b][1,3]benzoselenazin-1-one has a molecular weight of 396.47 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,2aR)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2a,8-dihydro-2H-azeto[2,1-b][1,3]benzoselenazin-1-one is sourced from PubChem (CID 11211631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).