benzyl (1S,5S,8aS,8bR)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methoxy-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate

C27H39NO5Si — CID 10863851

IUPACbenzyl (1S,5S,8aS,8bR)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methoxy-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate
SMILESCO[C@H]1CCC[C@H]2C1=C(C(=O)OCc1ccccc1)N1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@@H]21
InChIInChI=1S/C27H39NO5Si/c1-17(33-34(6,7)27(2,3)4)21-23-19-14-11-15-20(31-5)22(19)24(28(23)25(21)29)26(30)32-16-18-12-9-8-10-13-18/h8-10,12-13,17,19-21,23H,11,14-16H2,1-7H3/t17-,19+,20+,21-,23-/m1/s1
InChIKeyDKPOHLKXVWAGEA-XSEKTIEYSA-N
MW485.70 g/mol
LogP5.05
Rot. Bonds7

About benzyl (1S,5S,8aS,8bR)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methoxy-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate

benzyl (1S,5S,8aS,8bR)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methoxy-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate (PubChem CID 10863851) has the molecular formula C27H39NO5Si and a molecular weight of 485.70 g/mol. Its IUPAC name is benzyl (1S,5S,8aS,8bR)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methoxy-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate.

Molecular Properties

Compound Namebenzyl (1S,5S,8aS,8bR)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methoxy-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate
PubChem CID10863851
Molecular FormulaC27H39NO5Si
Molecular Weight485.70 g/mol
Exact Mass485.26
IUPAC Namebenzyl (1S,5S,8aS,8bR)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methoxy-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate
SMILESCO[C@H]1CCC[C@H]2C1=C(C(=O)OCc1ccccc1)N1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@@H]21
InChIInChI=1S/C27H39NO5Si/c1-17(33-34(6,7)27(2,3)4)21-23-19-14-11-15-20(31-5)22(19)24(28(23)25(21)29)26(30)32-16-18-12-9-8-10-13-18/h8-10,12-13,17,19-21,23H,11,14-16H2,1-7H3/t17-,19+,20+,21-,23-/m1/s1
InChIKeyDKPOHLKXVWAGEA-XSEKTIEYSA-N
XLogP5.05
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.70
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzyl (1S,5S,8aS,8bR)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methoxy-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate with MolForge

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Related Compounds

(4-tert-butylphenyl)methyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(1R,3S)-3-methoxy-2-oxocyclohexyl]-4-oxoazetidin-1-yl]-2-oxoacetate
CID 57370265
benzyl (5S,8aS,8bS)-5-methoxy-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate
CID 10520252
benzyl (5S,8aR,8bS)-5-methoxy-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate
CID 10616176
Ioehhukouvmzke-qghzaeeisa-
CID 10894009
Benzyl 6-[hydroxy(phenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 12796948
Benzyl 6-(1-hydroxycyclohexyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 12796950
Benzyl 6-(alpha-Acetoxyethyl)-7-oxo-1-azabicyclo[3.2.0]-hept-2-ene-2-carboxylate
CID 12905414
Benzyl 3-[2-(dimethylamino)ethyl-methylamino]-6-(1-hydroxy-3-phenylpropyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 14052899
Benzyl 6-benzyl-7-oxo-1-azabicyclo[3,2,0]hept-2-ene-2-carboxylate
CID 14328938
prop-2-enyl (10R,11R,12S)-13-oxo-12-[(1R)-1-trimethylsilyloxyethyl]-14-azatetracyclo[8.5.0.02,7.011,14]pentadeca-1(15),2,4,6-tetraene-15-carboxylate
CID 15238334
(4-Methylphenyl)methyl 3-(hydroxymethyl)-4-methyl-7-oxo-6-(1-trimethylsilyloxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 22948071
(4-Methylphenyl)methyl 3-(hydroxymethyl)-7-oxo-6-(1-trimethylsilyloxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 22948072

Frequently Asked Questions

What is the IUPAC name of benzyl (1S,5S,8aS,8bR)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methoxy-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate?
The IUPAC name of benzyl (1S,5S,8aS,8bR)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methoxy-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate (CID 10863851) is benzyl (1S,5S,8aS,8bR)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methoxy-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate.
What is the SMILES notation for benzyl (1S,5S,8aS,8bR)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methoxy-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate?
The canonical SMILES for benzyl (1S,5S,8aS,8bR)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methoxy-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate is CO[C@H]1CCC[C@H]2C1=C(C(=O)OCc1ccccc1)N1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@@H]21.
What is the InChIKey of benzyl (1S,5S,8aS,8bR)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methoxy-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate?
The InChIKey is DKPOHLKXVWAGEA-XSEKTIEYSA-N. The full InChI is InChI=1S/C27H39NO5Si/c1-17(33-34(6,7)27(2,3)4)21-23-19-14-11-15-20(31-5)22(19)24(28(23)25(21)29)26(30)32-16-18-12-9-8-10-13-18/h8-10,12-13,17,19-21,23H,11,14-16H2,1-7H3/t17-,19+,20+,21-,23-/m1/s1.
What are the key properties of benzyl (1S,5S,8aS,8bR)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methoxy-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate?
benzyl (1S,5S,8aS,8bR)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methoxy-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate has a molecular weight of 485.70 g/mol, XLogP of 5.05, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1S,5S,8aS,8bR)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methoxy-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate is sourced from PubChem (CID 10863851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).