methyl 2-hydroxy-3-(3-iodoanilino)-2-methylpropanoate

C11H14INO3 — CID 104643876

IUPACmethyl 2-hydroxy-3-(3-iodoanilino)-2-methylpropanoate
SMILESCOC(=O)C(C)(O)CNc1cccc(I)c1
InChIInChI=1S/C11H14INO3/c1-11(15,10(14)16-2)7-13-9-5-3-4-8(12)6-9/h3-6,13,15H,7H2,1-2H3
InChIKeyPEJQPLVHMNAOFS-UHFFFAOYSA-N
MW335.14 g/mol
LogP1.63
Rot. Bonds4

About methyl 2-hydroxy-3-(3-iodoanilino)-2-methylpropanoate

methyl 2-hydroxy-3-(3-iodoanilino)-2-methylpropanoate (PubChem CID 104643876) has the molecular formula C11H14INO3 and a molecular weight of 335.14 g/mol. Its IUPAC name is methyl 2-hydroxy-3-(3-iodoanilino)-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-3-(3-iodoanilino)-2-methylpropanoate
PubChem CID104643876
Molecular FormulaC11H14INO3
Molecular Weight335.14 g/mol
Exact Mass335.00
IUPAC Namemethyl 2-hydroxy-3-(3-iodoanilino)-2-methylpropanoate
SMILESCOC(=O)C(C)(O)CNc1cccc(I)c1
InChIInChI=1S/C11H14INO3/c1-11(15,10(14)16-2)7-13-9-5-3-4-8(12)6-9/h3-6,13,15H,7H2,1-2H3
InChIKeyPEJQPLVHMNAOFS-UHFFFAOYSA-N
XLogP1.63
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.14
LogP ≤ 51.63
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

methyl 3-(3-acetamidoanilino)-2-hydroxy-2-methylpropanoate
CID 113436467
methyl 2-(3-iodoanilino)acetate
CID 19829858
methyl 3-(3,4-diethoxyanilino)-2-hydroxy-2-methylpropanoate
CID 104643707
methyl 2-hydroxy-2-methyl-3-[4-methyl-3-(trifluoromethyl)anilino]propanoate
CID 104644261
methyl 3-(2,6-difluoroanilino)-2-hydroxy-2-methylpropanoate
CID 104643872
2-hydroxy-3-[3-(methoxymethyl)anilino]-2-methylpropanoic acid
CID 104644204
methyl 3-[4-chloro-3-(trifluoromethyl)anilino]-2-hydroxy-2-methylpropanoate
CID 104643892
methyl 3-(4-ethoxy-3-fluoroanilino)-2-hydroxy-2-methylpropanoate
CID 104644996
[2-(3-iodoanilino)-2-oxoethyl] 2,2-dimethylpropanoate
CID 23939818
methyl 3-(4-butylanilino)-2-hydroxy-2-methylpropanoate
CID 104643925
methyl 2-(3-iodoanilino)-2-oxoacetate
CID 112683075
ethyl 3-hydroxy-4-(3-iodoanilino)butanoate
CID 103236703

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-3-(3-iodoanilino)-2-methylpropanoate?
The IUPAC name of methyl 2-hydroxy-3-(3-iodoanilino)-2-methylpropanoate (CID 104643876) is methyl 2-hydroxy-3-(3-iodoanilino)-2-methylpropanoate.
What is the SMILES notation for methyl 2-hydroxy-3-(3-iodoanilino)-2-methylpropanoate?
The canonical SMILES for methyl 2-hydroxy-3-(3-iodoanilino)-2-methylpropanoate is COC(=O)C(C)(O)CNc1cccc(I)c1.
What is the InChIKey of methyl 2-hydroxy-3-(3-iodoanilino)-2-methylpropanoate?
The InChIKey is PEJQPLVHMNAOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14INO3/c1-11(15,10(14)16-2)7-13-9-5-3-4-8(12)6-9/h3-6,13,15H,7H2,1-2H3.
What are the key properties of methyl 2-hydroxy-3-(3-iodoanilino)-2-methylpropanoate?
methyl 2-hydroxy-3-(3-iodoanilino)-2-methylpropanoate has a molecular weight of 335.14 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-3-(3-iodoanilino)-2-methylpropanoate is sourced from PubChem (CID 104643876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).