methyl (2R)-2-amino-2-(2,4,6-trihydroxyphenyl)acetate;hydrochloride

C9H12ClNO5 — CID 171236695

IUPACmethyl (2R)-2-amino-2-(2,4,6-trihydroxyphenyl)acetate;hydrochloride
SMILESCOC(=O)[C@H](N)c1c(O)cc(O)cc1O.Cl
InChIInChI=1S/C9H11NO5.ClH/c1-15-9(14)8(10)7-5(12)2-4(11)3-6(7)13;/h2-3,8,11-13H,10H2,1H3;1H/t8-;/m1./s1
InChIKeyNKKLDWODXWXWKE-DDWIOCJRSA-N
MW249.65 g/mol
LogP0.40
Rot. Bonds2

About methyl (2R)-2-amino-2-(2,4,6-trihydroxyphenyl)acetate;hydrochloride

methyl (2R)-2-amino-2-(2,4,6-trihydroxyphenyl)acetate;hydrochloride (PubChem CID 171236695) has the molecular formula C9H12ClNO5 and a molecular weight of 249.65 g/mol. Its IUPAC name is methyl (2R)-2-amino-2-(2,4,6-trihydroxyphenyl)acetate;hydrochloride.

Molecular Properties

Compound Namemethyl (2R)-2-amino-2-(2,4,6-trihydroxyphenyl)acetate;hydrochloride
PubChem CID171236695
Molecular FormulaC9H12ClNO5
Molecular Weight249.65 g/mol
Exact Mass249.04
IUPAC Namemethyl (2R)-2-amino-2-(2,4,6-trihydroxyphenyl)acetate;hydrochloride
SMILESCOC(=O)[C@H](N)c1c(O)cc(O)cc1O.Cl
InChIInChI=1S/C9H11NO5.ClH/c1-15-9(14)8(10)7-5(12)2-4(11)3-6(7)13;/h2-3,8,11-13H,10H2,1H3;1H/t8-;/m1./s1
InChIKeyNKKLDWODXWXWKE-DDWIOCJRSA-N
XLogP0.40
TPSA113.01 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.65
LogP ≤ 50.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-amino-2-(2,4-dichloro-6-hydroxyphenyl)acetate;hydrochloride
CID 171211605
methyl (2S)-2-amino-2-(3,5-dihydroxyphenyl)acetate;hydrochloride
CID 171199915
methyl (2S)-2-amino-2-(2,4-dibromo-6-hydroxyphenyl)acetate;hydrochloride
CID 171256212
methyl (2R)-2-amino-2-(2,3,5,6-tetrafluorophenyl)acetate;hydrochloride
CID 171230098
methyl 2-amino-3-(2,4,6-trihydroxyphenyl)propanoate
CID 170883280
methyl 2-amino-2-(2,3,5,6-tetrafluorophenyl)acetate
CID 130143027
methyl (2R)-2-amino-2-(4-bromo-2,6-difluorophenyl)acetate;hydrochloride
CID 171226301
methyl (2R)-2-amino-2-(2,3,4,5,6-pentamethylphenyl)acetate
CID 171232982
methyl (2S)-2-amino-2-(2-hydroxy-4-methylphenyl)acetate;hydrochloride
CID 171212426
methyl (2R)-2-amino-2-(4-hydroxy-3,5-diiodophenyl)acetate;hydrochloride
CID 171235485
methyl 2-amino-2-(2,4,6-trimethoxyphenyl)acetate
CID 14604184
ethyl (3S)-3-amino-2-fluoro-3-(2,4,6-trihydroxyphenyl)propanoate;hydrochloride
CID 171252086

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-amino-2-(2,4,6-trihydroxyphenyl)acetate;hydrochloride?
The IUPAC name of methyl (2R)-2-amino-2-(2,4,6-trihydroxyphenyl)acetate;hydrochloride (CID 171236695) is methyl (2R)-2-amino-2-(2,4,6-trihydroxyphenyl)acetate;hydrochloride.
What is the SMILES notation for methyl (2R)-2-amino-2-(2,4,6-trihydroxyphenyl)acetate;hydrochloride?
The canonical SMILES for methyl (2R)-2-amino-2-(2,4,6-trihydroxyphenyl)acetate;hydrochloride is COC(=O)[C@H](N)c1c(O)cc(O)cc1O.Cl.
What is the InChIKey of methyl (2R)-2-amino-2-(2,4,6-trihydroxyphenyl)acetate;hydrochloride?
The InChIKey is NKKLDWODXWXWKE-DDWIOCJRSA-N. The full InChI is InChI=1S/C9H11NO5.ClH/c1-15-9(14)8(10)7-5(12)2-4(11)3-6(7)13;/h2-3,8,11-13H,10H2,1H3;1H/t8-;/m1./s1.
What are the key properties of methyl (2R)-2-amino-2-(2,4,6-trihydroxyphenyl)acetate;hydrochloride?
methyl (2R)-2-amino-2-(2,4,6-trihydroxyphenyl)acetate;hydrochloride has a molecular weight of 249.65 g/mol, XLogP of 0.40, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-amino-2-(2,4,6-trihydroxyphenyl)acetate;hydrochloride is sourced from PubChem (CID 171236695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).