methyl (3R)-3-amino-3-(3-cyano-2-hydroxyphenyl)propanoate;hydrochloride

C11H13ClN2O3 — CID 171259234

IUPACmethyl (3R)-3-amino-3-(3-cyano-2-hydroxyphenyl)propanoate;hydrochloride
SMILESCOC(=O)C[C@@H](N)c1cccc(C#N)c1O.Cl
InChIInChI=1S/C11H12N2O3.ClH/c1-16-10(14)5-9(13)8-4-2-3-7(6-12)11(8)15;/h2-4,9,15H,5,13H2,1H3;1H/t9-;/m1./s1
InChIKeyVLWKUUNZWBCRQX-SBSPUUFOSA-N
MW256.69 g/mol
LogP1.25
Rot. Bonds3

About methyl (3R)-3-amino-3-(3-cyano-2-hydroxyphenyl)propanoate;hydrochloride

methyl (3R)-3-amino-3-(3-cyano-2-hydroxyphenyl)propanoate;hydrochloride (PubChem CID 171259234) has the molecular formula C11H13ClN2O3 and a molecular weight of 256.69 g/mol. Its IUPAC name is methyl (3R)-3-amino-3-(3-cyano-2-hydroxyphenyl)propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (3R)-3-amino-3-(3-cyano-2-hydroxyphenyl)propanoate;hydrochloride
PubChem CID171259234
Molecular FormulaC11H13ClN2O3
Molecular Weight256.69 g/mol
Exact Mass256.06
IUPAC Namemethyl (3R)-3-amino-3-(3-cyano-2-hydroxyphenyl)propanoate;hydrochloride
SMILESCOC(=O)C[C@@H](N)c1cccc(C#N)c1O.Cl
InChIInChI=1S/C11H12N2O3.ClH/c1-16-10(14)5-9(13)8-4-2-3-7(6-12)11(8)15;/h2-4,9,15H,5,13H2,1H3;1H/t9-;/m1./s1
InChIKeyVLWKUUNZWBCRQX-SBSPUUFOSA-N
XLogP1.25
TPSA96.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.69
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (3S)-3-amino-3-(2-hydroxy-3-methoxyphenyl)propanoate;hydrochloride
CID 171243705
3-[(1R)-1-aminobutyl]-2-hydroxybenzonitrile
CID 55262996
3-[(1R)-1-amino-2-cyanoethyl]-2-hydroxybenzonitrile
CID 55262773
methyl 3-amino-3-(3-cyanophenyl)propanoate
CID 163277397
methyl (3R)-3-amino-3-(3-fluoro-2-methylphenyl)propanoate;hydrochloride
CID 171247663
methyl (3S)-3-amino-3-(2-iodophenyl)propanoate;hydrochloride
CID 171243191
methyl (3R)-3-amino-3-(2-iodophenyl)propanoate;hydrochloride
CID 171249924
methyl (3S)-3-amino-3-(3,4-dichloro-2-hydroxyphenyl)propanoate;hydrochloride
CID 171253992
ethyl (3S)-3-amino-3-(3-cyano-2-hydroxyphenyl)-2,2-difluoropropanoate
CID 171259237
methyl (3R)-3-amino-3-(5-cyano-2-hydroxy-3-nitrophenyl)propanoate;hydrochloride
CID 171259139
methyl 3-amino-3-(2,3-difluorophenyl)propanoate
CID 63668898
methyl (3S)-3-amino-3-(3-bromo-2-fluorophenyl)propanoate;hydrochloride
CID 171240901

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-amino-3-(3-cyano-2-hydroxyphenyl)propanoate;hydrochloride?
The IUPAC name of methyl (3R)-3-amino-3-(3-cyano-2-hydroxyphenyl)propanoate;hydrochloride (CID 171259234) is methyl (3R)-3-amino-3-(3-cyano-2-hydroxyphenyl)propanoate;hydrochloride.
What is the SMILES notation for methyl (3R)-3-amino-3-(3-cyano-2-hydroxyphenyl)propanoate;hydrochloride?
The canonical SMILES for methyl (3R)-3-amino-3-(3-cyano-2-hydroxyphenyl)propanoate;hydrochloride is COC(=O)C[C@@H](N)c1cccc(C#N)c1O.Cl.
What is the InChIKey of methyl (3R)-3-amino-3-(3-cyano-2-hydroxyphenyl)propanoate;hydrochloride?
The InChIKey is VLWKUUNZWBCRQX-SBSPUUFOSA-N. The full InChI is InChI=1S/C11H12N2O3.ClH/c1-16-10(14)5-9(13)8-4-2-3-7(6-12)11(8)15;/h2-4,9,15H,5,13H2,1H3;1H/t9-;/m1./s1.
What are the key properties of methyl (3R)-3-amino-3-(3-cyano-2-hydroxyphenyl)propanoate;hydrochloride?
methyl (3R)-3-amino-3-(3-cyano-2-hydroxyphenyl)propanoate;hydrochloride has a molecular weight of 256.69 g/mol, XLogP of 1.25, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-amino-3-(3-cyano-2-hydroxyphenyl)propanoate;hydrochloride is sourced from PubChem (CID 171259234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).