methyl (1S,5S,8aS,8bR)-1-[(1R)-1-hydroxyethyl]-5-methoxy-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboperoxoate

C15H21NO6 — CID 155115510

IUPACmethyl (1S,5S,8aS,8bR)-1-[(1R)-1-hydroxyethyl]-5-methoxy-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboperoxoate
SMILESCOOC(=O)C1=C2[C@@H](OC)CCC[C@@H]2[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12
InChIInChI=1S/C15H21NO6/c1-7(17)10-12-8-5-4-6-9(20-2)11(8)13(15(19)22-21-3)16(12)14(10)18/h7-10,12,17H,4-6H2,1-3H3/t7-,8+,9+,10-,12-/m1/s1
InChIKeyFDMJBINKAAVXNT-KZFLBEFCSA-N
MW311.33 g/mol
LogP0.38
Rot. Bonds4

About methyl (1S,5S,8aS,8bR)-1-[(1R)-1-hydroxyethyl]-5-methoxy-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboperoxoate

methyl (1S,5S,8aS,8bR)-1-[(1R)-1-hydroxyethyl]-5-methoxy-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboperoxoate (PubChem CID 155115510) has the molecular formula C15H21NO6 and a molecular weight of 311.33 g/mol. Its IUPAC name is methyl (1S,5S,8aS,8bR)-1-[(1R)-1-hydroxyethyl]-5-methoxy-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboperoxoate.

Molecular Properties

Compound Namemethyl (1S,5S,8aS,8bR)-1-[(1R)-1-hydroxyethyl]-5-methoxy-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboperoxoate
PubChem CID155115510
Molecular FormulaC15H21NO6
Molecular Weight311.33 g/mol
Exact Mass311.14
IUPAC Namemethyl (1S,5S,8aS,8bR)-1-[(1R)-1-hydroxyethyl]-5-methoxy-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboperoxoate
SMILESCOOC(=O)C1=C2[C@@H](OC)CCC[C@@H]2[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12
InChIInChI=1S/C15H21NO6/c1-7(17)10-12-8-5-4-6-9(20-2)11(8)13(15(19)22-21-3)16(12)14(10)18/h7-10,12,17H,4-6H2,1-3H3/t7-,8+,9+,10-,12-/m1/s1
InChIKeyFDMJBINKAAVXNT-KZFLBEFCSA-N
XLogP0.38
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze methyl (1S,5S,8aS,8bR)-1-[(1R)-1-hydroxyethyl]-5-methoxy-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboperoxoate with MolForge

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Related Compounds

benzyl (1S,5S,8aS,8bR)-1-[(1R)-1-hydroxyethyl]-5-methoxy-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate
CID 10894009
(1S,5S,8aS,8bR)-5-(2-hydroxyethoxy)-1-[(1R)-1-hydroxyethyl]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid
CID 10473013
(1S,5S,8aS,8bR)-5-methoxy-2-oxo-1-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid
CID 67306965
sodium (1S,5S,8aR,8bR)-1-[(1R)-1-hydroxyethyl]-5-(2-iodoethoxy)-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate
CID 23680269
sodium (1S,5S,8aS,8bR)-5-methoxy-2-oxo-1-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate
CID 67306964
1-(1-hydroxyethyl)-5-(2-iodophenoxy)-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid
CID 59951138
[(1S,5S,8aS,8bR)-1-(1-hydroxyethyl)-5-methylsulfanyl-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindol-4-yl] hydrogen carbonate
CID 67691969
benzyl (1S,5R,8aS,8bR)-5-methoxy-1-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate
CID 10578592
1-(1-hydroxyethyl)-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate
CID 59951066
(1S,5S,8aS,8bR)-1-(1-hydroxyethyl)-5-[2-hydroxyethylcarbamoyl(methyl)amino]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid
CID 67810030
potassium 1-(1-hydroxyethyl)-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate
CID 74993953
prop-2-enyl (1S,8aS,8bR)-1-[(1R)-1-hydroxyethyl]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate
CID 15238339

Frequently Asked Questions

What is the IUPAC name of methyl (1S,5S,8aS,8bR)-1-[(1R)-1-hydroxyethyl]-5-methoxy-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboperoxoate?
The IUPAC name of methyl (1S,5S,8aS,8bR)-1-[(1R)-1-hydroxyethyl]-5-methoxy-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboperoxoate (CID 155115510) is methyl (1S,5S,8aS,8bR)-1-[(1R)-1-hydroxyethyl]-5-methoxy-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboperoxoate.
What is the SMILES notation for methyl (1S,5S,8aS,8bR)-1-[(1R)-1-hydroxyethyl]-5-methoxy-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboperoxoate?
The canonical SMILES for methyl (1S,5S,8aS,8bR)-1-[(1R)-1-hydroxyethyl]-5-methoxy-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboperoxoate is COOC(=O)C1=C2[C@@H](OC)CCC[C@@H]2[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12.
What is the InChIKey of methyl (1S,5S,8aS,8bR)-1-[(1R)-1-hydroxyethyl]-5-methoxy-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboperoxoate?
The InChIKey is FDMJBINKAAVXNT-KZFLBEFCSA-N. The full InChI is InChI=1S/C15H21NO6/c1-7(17)10-12-8-5-4-6-9(20-2)11(8)13(15(19)22-21-3)16(12)14(10)18/h7-10,12,17H,4-6H2,1-3H3/t7-,8+,9+,10-,12-/m1/s1.
What are the key properties of methyl (1S,5S,8aS,8bR)-1-[(1R)-1-hydroxyethyl]-5-methoxy-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboperoxoate?
methyl (1S,5S,8aS,8bR)-1-[(1R)-1-hydroxyethyl]-5-methoxy-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboperoxoate has a molecular weight of 311.33 g/mol, XLogP of 0.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5S,8aS,8bR)-1-[(1R)-1-hydroxyethyl]-5-methoxy-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboperoxoate is sourced from PubChem (CID 155115510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).