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

C13H20ClNO3 — CID 171240436

IUPACmethyl (3R)-3-amino-3-(2-hydroxy-5-methylphenyl)-2,2-dimethylpropanoate;hydrochloride
SMILESCOC(=O)C(C)(C)[C@H](N)c1cc(C)ccc1O.Cl
InChIInChI=1S/C13H19NO3.ClH/c1-8-5-6-10(15)9(7-8)11(14)13(2,3)12(16)17-4;/h5-7,11,15H,14H2,1-4H3;1H/t11-;/m1./s1
InChIKeyJQVAFNKKPYEJCN-RFVHGSKJSA-N
MW273.76 g/mol
LogP2.32
Rot. Bonds3

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

methyl (3R)-3-amino-3-(2-hydroxy-5-methylphenyl)-2,2-dimethylpropanoate;hydrochloride (PubChem CID 171240436) has the molecular formula C13H20ClNO3 and a molecular weight of 273.76 g/mol. Its IUPAC name is methyl (3R)-3-amino-3-(2-hydroxy-5-methylphenyl)-2,2-dimethylpropanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (3R)-3-amino-3-(2-hydroxy-5-methylphenyl)-2,2-dimethylpropanoate;hydrochloride
PubChem CID171240436
Molecular FormulaC13H20ClNO3
Molecular Weight273.76 g/mol
Exact Mass273.11
IUPAC Namemethyl (3R)-3-amino-3-(2-hydroxy-5-methylphenyl)-2,2-dimethylpropanoate;hydrochloride
SMILESCOC(=O)C(C)(C)[C@H](N)c1cc(C)ccc1O.Cl
InChIInChI=1S/C13H19NO3.ClH/c1-8-5-6-10(15)9(7-8)11(14)13(2,3)12(16)17-4;/h5-7,11,15H,14H2,1-4H3;1H/t11-;/m1./s1
InChIKeyJQVAFNKKPYEJCN-RFVHGSKJSA-N
XLogP2.32
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.76
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

methyl (3S)-3-amino-3-(5-bromo-2-hydroxyphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171245747
methyl (3S)-3-amino-3-(2-hydroxy-5-methoxyphenyl)-2,2-dimethylpropanoate
CID 171247271
methyl (3R)-3-amino-3-(2,4-dimethylphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171244026
methyl (3S)-3-amino-3-(2-fluoro-5-methylphenyl)-2,2-dimethylpropanoate
CID 171241005
methyl (3R)-3-amino-3-(2-fluoro-5-methylphenyl)-2,2-dimethylpropanoate
CID 171247724
methyl (3R)-3-amino-3-(2-fluoro-4-methylphenyl)-2,2-dimethylpropanoate
CID 171247015
methyl (3R)-3-amino-3-(2,3-dihydroxyphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171239936
methyl (3R)-3-amino-3-(2-bromo-5-hydroxyphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171247560
methyl 3-amino-3-(2-methoxy-3,5-dimethylphenyl)-2,2-dimethylpropanoate
CID 116940300
methyl (3R)-3-amino-3-(2,3-dimethylphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171240511
methyl (3S)-3-amino-3-(3-chloro-2-hydroxyphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171247986
methyl (3S)-3-amino-3-(2,4-difluorophenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171239168

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-amino-3-(2-hydroxy-5-methylphenyl)-2,2-dimethylpropanoate;hydrochloride?
The IUPAC name of methyl (3R)-3-amino-3-(2-hydroxy-5-methylphenyl)-2,2-dimethylpropanoate;hydrochloride (CID 171240436) is methyl (3R)-3-amino-3-(2-hydroxy-5-methylphenyl)-2,2-dimethylpropanoate;hydrochloride.
What is the SMILES notation for methyl (3R)-3-amino-3-(2-hydroxy-5-methylphenyl)-2,2-dimethylpropanoate;hydrochloride?
The canonical SMILES for methyl (3R)-3-amino-3-(2-hydroxy-5-methylphenyl)-2,2-dimethylpropanoate;hydrochloride is COC(=O)C(C)(C)[C@H](N)c1cc(C)ccc1O.Cl.
What is the InChIKey of methyl (3R)-3-amino-3-(2-hydroxy-5-methylphenyl)-2,2-dimethylpropanoate;hydrochloride?
The InChIKey is JQVAFNKKPYEJCN-RFVHGSKJSA-N. The full InChI is InChI=1S/C13H19NO3.ClH/c1-8-5-6-10(15)9(7-8)11(14)13(2,3)12(16)17-4;/h5-7,11,15H,14H2,1-4H3;1H/t11-;/m1./s1.
What are the key properties of methyl (3R)-3-amino-3-(2-hydroxy-5-methylphenyl)-2,2-dimethylpropanoate;hydrochloride?
methyl (3R)-3-amino-3-(2-hydroxy-5-methylphenyl)-2,2-dimethylpropanoate;hydrochloride has a molecular weight of 273.76 g/mol, XLogP of 2.32, 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-(2-hydroxy-5-methylphenyl)-2,2-dimethylpropanoate;hydrochloride is sourced from PubChem (CID 171240436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).