1-(1-hydroxyethyl)-5-(2-iodophenoxy)-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid

C19H20INO5 — CID 59951138

IUPAC1-(1-hydroxyethyl)-5-(2-iodophenoxy)-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid
SMILESCC(O)C1C(=O)N2C(C(=O)O)=C3C(Oc4ccccc4I)CCCC3C12
InChIInChI=1S/C19H20INO5/c1-9(22)14-16-10-5-4-8-13(26-12-7-3-2-6-11(12)20)15(10)17(19(24)25)21(16)18(14)23/h2-3,6-7,9-10,13-14,16,22H,4-5,8H2,1H3,(H,24,25)
InChIKeyGGEKXMYUPRDJFL-UHFFFAOYSA-N
MW469.28 g/mol
LogP2.40
Rot. Bonds4

About 1-(1-hydroxyethyl)-5-(2-iodophenoxy)-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid

1-(1-hydroxyethyl)-5-(2-iodophenoxy)-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid (PubChem CID 59951138) has the molecular formula C19H20INO5 and a molecular weight of 469.28 g/mol. Its IUPAC name is 1-(1-hydroxyethyl)-5-(2-iodophenoxy)-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid.

Molecular Properties

Compound Name1-(1-hydroxyethyl)-5-(2-iodophenoxy)-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid
PubChem CID59951138
Molecular FormulaC19H20INO5
Molecular Weight469.28 g/mol
Exact Mass469.04
IUPAC Name1-(1-hydroxyethyl)-5-(2-iodophenoxy)-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid
SMILESCC(O)C1C(=O)N2C(C(=O)O)=C3C(Oc4ccccc4I)CCCC3C12
InChIInChI=1S/C19H20INO5/c1-9(22)14-16-10-5-4-8-13(26-12-7-3-2-6-11(12)20)15(10)17(19(24)25)21(16)18(14)23/h2-3,6-7,9-10,13-14,16,22H,4-5,8H2,1H3,(H,24,25)
InChIKeyGGEKXMYUPRDJFL-UHFFFAOYSA-N
XLogP2.40
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.28
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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
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
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
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
(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
(1S,5S,8aS,8bR)-5-[(4-cyanophenyl)carbamoylamino]-1-(1-hydroxyethyl)-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid
CID 67807280
(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
(1S,5S,8aS,8bR)-5-[(4,5-dihydro-1,3-thiazol-2-ylamino)methyl]-1-[(1R)-1-hydroxyethyl]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid
CID 10384232
[(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
(1S,2R,3S)-9-acetyl-3-[(1R)-1-hydroxyethyl]-4-oxo-5,9-diazatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylic acid
CID 10756190
1-(1-hydroxyethyl)-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate
CID 59951066
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

Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxyethyl)-5-(2-iodophenoxy)-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid?
The IUPAC name of 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) is 1-(1-hydroxyethyl)-5-(2-iodophenoxy)-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid.
What is the SMILES notation for 1-(1-hydroxyethyl)-5-(2-iodophenoxy)-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid?
The canonical SMILES for 1-(1-hydroxyethyl)-5-(2-iodophenoxy)-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid is CC(O)C1C(=O)N2C(C(=O)O)=C3C(Oc4ccccc4I)CCCC3C12.
What is the InChIKey of 1-(1-hydroxyethyl)-5-(2-iodophenoxy)-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid?
The InChIKey is GGEKXMYUPRDJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20INO5/c1-9(22)14-16-10-5-4-8-13(26-12-7-3-2-6-11(12)20)15(10)17(19(24)25)21(16)18(14)23/h2-3,6-7,9-10,13-14,16,22H,4-5,8H2,1H3,(H,24,25).
What are the key properties of 1-(1-hydroxyethyl)-5-(2-iodophenoxy)-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid?
1-(1-hydroxyethyl)-5-(2-iodophenoxy)-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid has a molecular weight of 469.28 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxyethyl)-5-(2-iodophenoxy)-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid is sourced from PubChem (CID 59951138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).