methyl 4-(2-hydroxy-3,5-diiodobenzoyl)morpholine-3-carboxylate

C13H13I2NO5 — CID 104774873

IUPACmethyl 4-(2-hydroxy-3,5-diiodobenzoyl)morpholine-3-carboxylate
SMILESCOC(=O)C1COCCN1C(=O)c1cc(I)cc(I)c1O
InChIInChI=1S/C13H13I2NO5/c1-20-13(19)10-6-21-3-2-16(10)12(18)8-4-7(14)5-9(15)11(8)17/h4-5,10,17H,2-3,6H2,1H3
InChIKeyFMSODCLXQLGPGL-UHFFFAOYSA-N
MW517.06 g/mol
LogP1.62
Rot. Bonds2

About methyl 4-(2-hydroxy-3,5-diiodobenzoyl)morpholine-3-carboxylate

methyl 4-(2-hydroxy-3,5-diiodobenzoyl)morpholine-3-carboxylate (PubChem CID 104774873) has the molecular formula C13H13I2NO5 and a molecular weight of 517.06 g/mol. Its IUPAC name is methyl 4-(2-hydroxy-3,5-diiodobenzoyl)morpholine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-hydroxy-3,5-diiodobenzoyl)morpholine-3-carboxylate
PubChem CID104774873
Molecular FormulaC13H13I2NO5
Molecular Weight517.06 g/mol
Exact Mass516.89
IUPAC Namemethyl 4-(2-hydroxy-3,5-diiodobenzoyl)morpholine-3-carboxylate
SMILESCOC(=O)C1COCCN1C(=O)c1cc(I)cc(I)c1O
InChIInChI=1S/C13H13I2NO5/c1-20-13(19)10-6-21-3-2-16(10)12(18)8-4-7(14)5-9(15)11(8)17/h4-5,10,17H,2-3,6H2,1H3
InChIKeyFMSODCLXQLGPGL-UHFFFAOYSA-N
XLogP1.62
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.06
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(2,4-diaminobenzoyl)morpholine-3-carboxylate
CID 104774409
methyl 4-(2-hydroxy-3,5-diiodobenzoyl)morpholine-2-carboxylate
CID 115535816
methyl 4-(4-fluoro-2-hydroxybenzoyl)morpholine-3-carboxylate
CID 103889289
methyl 4-(4-chloro-2,5-difluorobenzoyl)morpholine-3-carboxylate
CID 115868973
methyl (3R)-4-(3-hydroxy-4-methylbenzoyl)morpholine-3-carboxylate
CID 124603692
methyl 4-(2-amino-3-methoxybenzoyl)morpholine-3-carboxylate
CID 104774421
methyl 4-(4-amino-3-methylbenzoyl)morpholine-3-carboxylate
CID 104774380
methyl 4-(3-fluoropyridine-4-carbonyl)morpholine-3-carboxylate
CID 115670106
methyl 4-(4-amino-1-methylpyrrole-2-carbonyl)morpholine-3-carboxylate
CID 104774354
methyl 4-(2-fluoro-6-hydroxybenzoyl)morpholine-3-carboxylate
CID 104919956
methyl 4-(3-chlorobenzoyl)morpholine-3-carboxylate
CID 113247579
methyl 4-(3-amino-4-methylbenzoyl)morpholine-3-carboxylate
CID 104774364

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-hydroxy-3,5-diiodobenzoyl)morpholine-3-carboxylate?
The IUPAC name of methyl 4-(2-hydroxy-3,5-diiodobenzoyl)morpholine-3-carboxylate (CID 104774873) is methyl 4-(2-hydroxy-3,5-diiodobenzoyl)morpholine-3-carboxylate.
What is the SMILES notation for methyl 4-(2-hydroxy-3,5-diiodobenzoyl)morpholine-3-carboxylate?
The canonical SMILES for methyl 4-(2-hydroxy-3,5-diiodobenzoyl)morpholine-3-carboxylate is COC(=O)C1COCCN1C(=O)c1cc(I)cc(I)c1O.
What is the InChIKey of methyl 4-(2-hydroxy-3,5-diiodobenzoyl)morpholine-3-carboxylate?
The InChIKey is FMSODCLXQLGPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13I2NO5/c1-20-13(19)10-6-21-3-2-16(10)12(18)8-4-7(14)5-9(15)11(8)17/h4-5,10,17H,2-3,6H2,1H3.
What are the key properties of methyl 4-(2-hydroxy-3,5-diiodobenzoyl)morpholine-3-carboxylate?
methyl 4-(2-hydroxy-3,5-diiodobenzoyl)morpholine-3-carboxylate has a molecular weight of 517.06 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-hydroxy-3,5-diiodobenzoyl)morpholine-3-carboxylate is sourced from PubChem (CID 104774873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).