methyl (3R)-3-amino-3-(4-hydroxy-3,5-diiodophenyl)-2,2-dimethylpropanoate;hydrochloride

C12H16ClI2NO3 — CID 171244903

IUPACmethyl (3R)-3-amino-3-(4-hydroxy-3,5-diiodophenyl)-2,2-dimethylpropanoate;hydrochloride
SMILESCOC(=O)C(C)(C)[C@H](N)c1cc(I)c(O)c(I)c1.Cl
InChIInChI=1S/C12H15I2NO3.ClH/c1-12(2,11(17)18-3)10(15)6-4-7(13)9(16)8(14)5-6;/h4-5,10,16H,15H2,1-3H3;1H/t10-;/m1./s1
InChIKeyGINBGVPLHSRECK-HNCPQSOCSA-N
MW511.53 g/mol
LogP3.22
Rot. Bonds3

About methyl (3R)-3-amino-3-(4-hydroxy-3,5-diiodophenyl)-2,2-dimethylpropanoate;hydrochloride

methyl (3R)-3-amino-3-(4-hydroxy-3,5-diiodophenyl)-2,2-dimethylpropanoate;hydrochloride (PubChem CID 171244903) has the molecular formula C12H16ClI2NO3 and a molecular weight of 511.53 g/mol. Its IUPAC name is methyl (3R)-3-amino-3-(4-hydroxy-3,5-diiodophenyl)-2,2-dimethylpropanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (3R)-3-amino-3-(4-hydroxy-3,5-diiodophenyl)-2,2-dimethylpropanoate;hydrochloride
PubChem CID171244903
Molecular FormulaC12H16ClI2NO3
Molecular Weight511.53 g/mol
Exact Mass510.89
IUPAC Namemethyl (3R)-3-amino-3-(4-hydroxy-3,5-diiodophenyl)-2,2-dimethylpropanoate;hydrochloride
SMILESCOC(=O)C(C)(C)[C@H](N)c1cc(I)c(O)c(I)c1.Cl
InChIInChI=1S/C12H15I2NO3.ClH/c1-12(2,11(17)18-3)10(15)6-4-7(13)9(16)8(14)5-6;/h4-5,10,16H,15H2,1-3H3;1H/t10-;/m1./s1
InChIKeyGINBGVPLHSRECK-HNCPQSOCSA-N
XLogP3.22
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.53
LogP ≤ 53.22
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 (3S)-3-amino-3-(4-hydroxy-3,5-diiodophenyl)-2,2-dimethylpropanoate
CID 171251635
methyl (3R)-3-amino-3-(4-hydroxy-3,5-dimethoxyphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171239472
methyl (3S)-3-amino-3-(3-iodophenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171249940
4-[(1S)-1-amino-2,2-dimethylpropyl]-2,6-diiodophenol;hydrochloride
CID 171244914
methyl 3-amino-2,2-dimethyl-3-phenylpropanoate;hydrochloride
CID 14426986
methyl (2R)-2-amino-2-(4-hydroxy-3,5-diiodophenyl)acetate;hydrochloride
CID 171235485
methyl 4-[(1R)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]benzoate;hydrochloride
CID 171243855
methyl (3R)-3-amino-3-(2,3-dihydroxyphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171239936
methyl 3-amino-3-(3,4-dimethoxyphenyl)-2,2-dimethylpropanoate
CID 116940265
methyl 3-amino-3-(3,4-difluorophenyl)-2,2-dimethylpropanoate
CID 116940287
methyl (3R)-3-amino-2,2-dimethyl-3-(3-phenylphenyl)propanoate;hydrochloride
CID 171244491
methyl 3-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]benzoate;hydrochloride
CID 171250944

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-amino-3-(4-hydroxy-3,5-diiodophenyl)-2,2-dimethylpropanoate;hydrochloride?
The IUPAC name of methyl (3R)-3-amino-3-(4-hydroxy-3,5-diiodophenyl)-2,2-dimethylpropanoate;hydrochloride (CID 171244903) is methyl (3R)-3-amino-3-(4-hydroxy-3,5-diiodophenyl)-2,2-dimethylpropanoate;hydrochloride.
What is the SMILES notation for methyl (3R)-3-amino-3-(4-hydroxy-3,5-diiodophenyl)-2,2-dimethylpropanoate;hydrochloride?
The canonical SMILES for methyl (3R)-3-amino-3-(4-hydroxy-3,5-diiodophenyl)-2,2-dimethylpropanoate;hydrochloride is COC(=O)C(C)(C)[C@H](N)c1cc(I)c(O)c(I)c1.Cl.
What is the InChIKey of methyl (3R)-3-amino-3-(4-hydroxy-3,5-diiodophenyl)-2,2-dimethylpropanoate;hydrochloride?
The InChIKey is GINBGVPLHSRECK-HNCPQSOCSA-N. The full InChI is InChI=1S/C12H15I2NO3.ClH/c1-12(2,11(17)18-3)10(15)6-4-7(13)9(16)8(14)5-6;/h4-5,10,16H,15H2,1-3H3;1H/t10-;/m1./s1.
What are the key properties of methyl (3R)-3-amino-3-(4-hydroxy-3,5-diiodophenyl)-2,2-dimethylpropanoate;hydrochloride?
methyl (3R)-3-amino-3-(4-hydroxy-3,5-diiodophenyl)-2,2-dimethylpropanoate;hydrochloride has a molecular weight of 511.53 g/mol, XLogP of 3.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-amino-3-(4-hydroxy-3,5-diiodophenyl)-2,2-dimethylpropanoate;hydrochloride is sourced from PubChem (CID 171244903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).