dimethyl (1S,9bS)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-1,4,5,5a,8,9b-hexahydroazeto[2,1-a]isoquinoline-6,7-dicarboxylate

C23H35NO6Si — CID 11396755

IUPACdimethyl (1S,9bS)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-1,4,5,5a,8,9b-hexahydroazeto[2,1-a]isoquinoline-6,7-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2CCN3C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]3C2=CC1
InChIInChI=1S/C23H35NO6Si/c1-13(30-31(7,8)23(2,3)4)17-19-15-9-10-16(21(26)28-5)18(22(27)29-6)14(15)11-12-24(19)20(17)25/h9,13-14,17,19H,10-12H2,1-8H3/t13-,14?,17-,19-/m1/s1
InChIKeyGPNWTJVYWIFBLP-UPFHGQHHSA-N
MW449.62 g/mol
LogP3.22
Rot. Bonds5

About dimethyl (1S,9bS)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-1,4,5,5a,8,9b-hexahydroazeto[2,1-a]isoquinoline-6,7-dicarboxylate

dimethyl (1S,9bS)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-1,4,5,5a,8,9b-hexahydroazeto[2,1-a]isoquinoline-6,7-dicarboxylate (PubChem CID 11396755) has the molecular formula C23H35NO6Si and a molecular weight of 449.62 g/mol. Its IUPAC name is dimethyl (1S,9bS)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-1,4,5,5a,8,9b-hexahydroazeto[2,1-a]isoquinoline-6,7-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,9bS)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-1,4,5,5a,8,9b-hexahydroazeto[2,1-a]isoquinoline-6,7-dicarboxylate
PubChem CID11396755
Molecular FormulaC23H35NO6Si
Molecular Weight449.62 g/mol
Exact Mass449.22
IUPAC Namedimethyl (1S,9bS)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-1,4,5,5a,8,9b-hexahydroazeto[2,1-a]isoquinoline-6,7-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2CCN3C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]3C2=CC1
InChIInChI=1S/C23H35NO6Si/c1-13(30-31(7,8)23(2,3)4)17-19-15-9-10-16(21(26)28-5)18(22(27)29-6)14(15)11-12-24(19)20(17)25/h9,13-14,17,19H,10-12H2,1-8H3/t13-,14?,17-,19-/m1/s1
InChIKeyGPNWTJVYWIFBLP-UPFHGQHHSA-N
XLogP3.22
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.62
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze dimethyl (1S,9bS)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-1,4,5,5a,8,9b-hexahydroazeto[2,1-a]isoquinoline-6,7-dicarboxylate with MolForge

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Related Compounds

dimethyl (1S,4aR,8bS)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4,4a,7,8b-tetrahydro-1H-azeto[2,1-a]isoindole-5,6-dicarboxylate
CID 101370262
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
(6S,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-ethenyl-1-azabicyclo[4.2.0]oct-4-en-8-one
CID 11220537
(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
(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
methyl (2R,3S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidine-2-carboxylate
CID 13073908
methyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetate
CID 14395942
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
dimethyl 4-[(2S,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]cyclohex-4-ene-1,2-dicarboxylate
CID 66952836
1-acetyl-3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]azetidin-2-one
CID 141372311
methyl (4S,5R,6S)-6-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70356134
methyl (6R,7S)-3-(2-bromoethyl)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 154413243

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,9bS)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-1,4,5,5a,8,9b-hexahydroazeto[2,1-a]isoquinoline-6,7-dicarboxylate?
The IUPAC name of dimethyl (1S,9bS)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-1,4,5,5a,8,9b-hexahydroazeto[2,1-a]isoquinoline-6,7-dicarboxylate (CID 11396755) is dimethyl (1S,9bS)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-1,4,5,5a,8,9b-hexahydroazeto[2,1-a]isoquinoline-6,7-dicarboxylate.
What is the SMILES notation for dimethyl (1S,9bS)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-1,4,5,5a,8,9b-hexahydroazeto[2,1-a]isoquinoline-6,7-dicarboxylate?
The canonical SMILES for dimethyl (1S,9bS)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-1,4,5,5a,8,9b-hexahydroazeto[2,1-a]isoquinoline-6,7-dicarboxylate is COC(=O)C1=C(C(=O)OC)C2CCN3C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]3C2=CC1.
What is the InChIKey of dimethyl (1S,9bS)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-1,4,5,5a,8,9b-hexahydroazeto[2,1-a]isoquinoline-6,7-dicarboxylate?
The InChIKey is GPNWTJVYWIFBLP-UPFHGQHHSA-N. The full InChI is InChI=1S/C23H35NO6Si/c1-13(30-31(7,8)23(2,3)4)17-19-15-9-10-16(21(26)28-5)18(22(27)29-6)14(15)11-12-24(19)20(17)25/h9,13-14,17,19H,10-12H2,1-8H3/t13-,14?,17-,19-/m1/s1.
What are the key properties of dimethyl (1S,9bS)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-1,4,5,5a,8,9b-hexahydroazeto[2,1-a]isoquinoline-6,7-dicarboxylate?
dimethyl (1S,9bS)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-1,4,5,5a,8,9b-hexahydroazeto[2,1-a]isoquinoline-6,7-dicarboxylate has a molecular weight of 449.62 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,9bS)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-1,4,5,5a,8,9b-hexahydroazeto[2,1-a]isoquinoline-6,7-dicarboxylate is sourced from PubChem (CID 11396755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).