methyl (2S)-2-amino-2-(2-hydroxy-4-methylphenyl)acetate;hydrochloride

C10H14ClNO3 — CID 171212426

IUPACmethyl (2S)-2-amino-2-(2-hydroxy-4-methylphenyl)acetate;hydrochloride
SMILESCOC(=O)[C@@H](N)c1ccc(C)cc1O.Cl
InChIInChI=1S/C10H13NO3.ClH/c1-6-3-4-7(8(12)5-6)9(11)10(13)14-2;/h3-5,9,12H,11H2,1-2H3;1H/t9-;/m0./s1
InChIKeyRAEZRBWHHRROLC-FVGYRXGTSA-N
MW231.68 g/mol
LogP1.30
Rot. Bonds2

About methyl (2S)-2-amino-2-(2-hydroxy-4-methylphenyl)acetate;hydrochloride

methyl (2S)-2-amino-2-(2-hydroxy-4-methylphenyl)acetate;hydrochloride (PubChem CID 171212426) has the molecular formula C10H14ClNO3 and a molecular weight of 231.68 g/mol. Its IUPAC name is methyl (2S)-2-amino-2-(2-hydroxy-4-methylphenyl)acetate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S)-2-amino-2-(2-hydroxy-4-methylphenyl)acetate;hydrochloride
PubChem CID171212426
Molecular FormulaC10H14ClNO3
Molecular Weight231.68 g/mol
Exact Mass231.07
IUPAC Namemethyl (2S)-2-amino-2-(2-hydroxy-4-methylphenyl)acetate;hydrochloride
SMILESCOC(=O)[C@@H](N)c1ccc(C)cc1O.Cl
InChIInChI=1S/C10H13NO3.ClH/c1-6-3-4-7(8(12)5-6)9(11)10(13)14-2;/h3-5,9,12H,11H2,1-2H3;1H/t9-;/m0./s1
InChIKeyRAEZRBWHHRROLC-FVGYRXGTSA-N
XLogP1.30
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.68
LogP ≤ 51.30
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 2-[1-(2-hydroxy-4-methylphenyl)ethylamino]propanoate
CID 60780541
ethyl (3R)-3-amino-3-(2-hydroxy-4-methylphenyl)propanoate;hydrochloride
CID 171212429
methyl (2S)-2-[1-(2-hydroxy-4-methylphenyl)ethylamino]-3-methylbutanoate
CID 43452085
2-[(1R)-1-amino-2,2,2-trifluoroethyl]-5-methylphenol;hydrochloride
CID 171243758
2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-methylphenol;hydrochloride
CID 171250488
methyl (2R)-2-amino-2-(5-chloro-2-hydroxyphenyl)acetate;hydrochloride
CID 171217153
methyl (2S)-2-amino-2-(4-hydroxynaphthalen-1-yl)acetate;hydrochloride
CID 171208922
methyl (2R)-2-amino-2-(4-methoxy-2-methylphenyl)acetate;hydrochloride
CID 171233443
methyl (3R)-3-amino-3-(2-hydroxy-5-methylphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171240436
2-(1-amino-2,2-dimethylpropyl)-5-methylphenol
CID 130043389
methyl 2-amino-2-(3-methylphenyl)acetate;hydrochloride
CID 50944342
2-[(1S)-1-amino-2-methoxyethyl]-5-methylphenol
CID 55293424

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-2-(2-hydroxy-4-methylphenyl)acetate;hydrochloride?
The IUPAC name of methyl (2S)-2-amino-2-(2-hydroxy-4-methylphenyl)acetate;hydrochloride (CID 171212426) is methyl (2S)-2-amino-2-(2-hydroxy-4-methylphenyl)acetate;hydrochloride.
What is the SMILES notation for methyl (2S)-2-amino-2-(2-hydroxy-4-methylphenyl)acetate;hydrochloride?
The canonical SMILES for methyl (2S)-2-amino-2-(2-hydroxy-4-methylphenyl)acetate;hydrochloride is COC(=O)[C@@H](N)c1ccc(C)cc1O.Cl.
What is the InChIKey of methyl (2S)-2-amino-2-(2-hydroxy-4-methylphenyl)acetate;hydrochloride?
The InChIKey is RAEZRBWHHRROLC-FVGYRXGTSA-N. The full InChI is InChI=1S/C10H13NO3.ClH/c1-6-3-4-7(8(12)5-6)9(11)10(13)14-2;/h3-5,9,12H,11H2,1-2H3;1H/t9-;/m0./s1.
What are the key properties of methyl (2S)-2-amino-2-(2-hydroxy-4-methylphenyl)acetate;hydrochloride?
methyl (2S)-2-amino-2-(2-hydroxy-4-methylphenyl)acetate;hydrochloride has a molecular weight of 231.68 g/mol, XLogP of 1.30, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-2-(2-hydroxy-4-methylphenyl)acetate;hydrochloride is sourced from PubChem (CID 171212426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).