4-[(2-hydroxy-3,5-diiodobenzoyl)-methylamino]oxolane-3-carboxylic acid

C13H13I2NO5 — CID 66237753

IUPAC4-[(2-hydroxy-3,5-diiodobenzoyl)-methylamino]oxolane-3-carboxylic acid
SMILESCN(C(=O)c1cc(I)cc(I)c1O)C1COCC1C(=O)O
InChIInChI=1S/C13H13I2NO5/c1-16(10-5-21-4-8(10)13(19)20)12(18)7-2-6(14)3-9(15)11(7)17/h2-3,8,10,17H,4-5H2,1H3,(H,19,20)
InChIKeyVWDCHOMQYKOYNU-UHFFFAOYSA-N
MW517.06 g/mol
LogP1.77
Rot. Bonds3

About 4-[(2-hydroxy-3,5-diiodobenzoyl)-methylamino]oxolane-3-carboxylic acid

4-[(2-hydroxy-3,5-diiodobenzoyl)-methylamino]oxolane-3-carboxylic acid (PubChem CID 66237753) has the molecular formula C13H13I2NO5 and a molecular weight of 517.06 g/mol. Its IUPAC name is 4-[(2-hydroxy-3,5-diiodobenzoyl)-methylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[(2-hydroxy-3,5-diiodobenzoyl)-methylamino]oxolane-3-carboxylic acid
PubChem CID66237753
Molecular FormulaC13H13I2NO5
Molecular Weight517.06 g/mol
Exact Mass516.89
IUPAC Name4-[(2-hydroxy-3,5-diiodobenzoyl)-methylamino]oxolane-3-carboxylic acid
SMILESCN(C(=O)c1cc(I)cc(I)c1O)C1COCC1C(=O)O
InChIInChI=1S/C13H13I2NO5/c1-16(10-5-21-4-8(10)13(19)20)12(18)7-2-6(14)3-9(15)11(7)17/h2-3,8,10,17H,4-5H2,1H3,(H,19,20)
InChIKeyVWDCHOMQYKOYNU-UHFFFAOYSA-N
XLogP1.77
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.06
LogP ≤ 51.77
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

Sembl
CID 137647276
ethyl (2S)-3-hydroxy-2-[(2-hydroxybenzoyl)amino]propanoate
CID 140216346
1-acetoxy-N-salicyloyl-2-aminopropan-3-ol
CID 11777026
[3-hydroxy-2-[(2-hydroxybenzoyl)amino]propyl] Acetate
CID 163014610
Ethyl salicylurate
CID 134599
(2-Hydroxyphenyl)-(3-methylmorpholin-4-yl)methanone
CID 43429054
4-[(2-Fluoro-6-methoxybenzoyl)-methylamino]oxolane-3-carboxylic acid
CID 66237777
2-[(2-Hydroxy-3,5-diiodobenzoyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79264834
Ethyl 2-[(5-fluoro-2-hydroxybenzoyl)-methylamino]acetate
CID 79523911
Methyl 3-[(5-fluoro-2-hydroxybenzoyl)-methylamino]-2-methylpropanoate
CID 79532029
Ethyl 3-[(5-fluoro-2-hydroxybenzoyl)-methylamino]propanoate
CID 79880973
Methyl 1-(5-fluoro-2-hydroxybenzoyl)pyrrolidine-3-carboxylate
CID 79881485

Frequently Asked Questions

What is the IUPAC name of 4-[(2-hydroxy-3,5-diiodobenzoyl)-methylamino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[(2-hydroxy-3,5-diiodobenzoyl)-methylamino]oxolane-3-carboxylic acid (CID 66237753) is 4-[(2-hydroxy-3,5-diiodobenzoyl)-methylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[(2-hydroxy-3,5-diiodobenzoyl)-methylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[(2-hydroxy-3,5-diiodobenzoyl)-methylamino]oxolane-3-carboxylic acid is CN(C(=O)c1cc(I)cc(I)c1O)C1COCC1C(=O)O.
What is the InChIKey of 4-[(2-hydroxy-3,5-diiodobenzoyl)-methylamino]oxolane-3-carboxylic acid?
The InChIKey is VWDCHOMQYKOYNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13I2NO5/c1-16(10-5-21-4-8(10)13(19)20)12(18)7-2-6(14)3-9(15)11(7)17/h2-3,8,10,17H,4-5H2,1H3,(H,19,20).
What are the key properties of 4-[(2-hydroxy-3,5-diiodobenzoyl)-methylamino]oxolane-3-carboxylic acid?
4-[(2-hydroxy-3,5-diiodobenzoyl)-methylamino]oxolane-3-carboxylic acid has a molecular weight of 517.06 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxy-3,5-diiodobenzoyl)-methylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66237753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).