ethyl (3R)-3-amino-2,2-difluoro-3-(2-hydroxyphenyl)propanoate;hydrochloride

C11H14ClF2NO3 — CID 171239923

IUPACethyl (3R)-3-amino-2,2-difluoro-3-(2-hydroxyphenyl)propanoate;hydrochloride
SMILESCCOC(=O)C(F)(F)[C@H](N)c1ccccc1O.Cl
InChIInChI=1S/C11H13F2NO3.ClH/c1-2-17-10(16)11(12,13)9(14)7-5-3-4-6-8(7)15;/h3-6,9,15H,2,14H2,1H3;1H/t9-;/m1./s1
InChIKeyGJOJLLYKRFCAMA-SBSPUUFOSA-N
MW281.69 g/mol
LogP2.01
Rot. Bonds4

About ethyl (3R)-3-amino-2,2-difluoro-3-(2-hydroxyphenyl)propanoate;hydrochloride

ethyl (3R)-3-amino-2,2-difluoro-3-(2-hydroxyphenyl)propanoate;hydrochloride (PubChem CID 171239923) has the molecular formula C11H14ClF2NO3 and a molecular weight of 281.69 g/mol. Its IUPAC name is ethyl (3R)-3-amino-2,2-difluoro-3-(2-hydroxyphenyl)propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (3R)-3-amino-2,2-difluoro-3-(2-hydroxyphenyl)propanoate;hydrochloride
PubChem CID171239923
Molecular FormulaC11H14ClF2NO3
Molecular Weight281.69 g/mol
Exact Mass281.06
IUPAC Nameethyl (3R)-3-amino-2,2-difluoro-3-(2-hydroxyphenyl)propanoate;hydrochloride
SMILESCCOC(=O)C(F)(F)[C@H](N)c1ccccc1O.Cl
InChIInChI=1S/C11H13F2NO3.ClH/c1-2-17-10(16)11(12,13)9(14)7-5-3-4-6-8(7)15;/h3-6,9,15H,2,14H2,1H3;1H/t9-;/m1./s1
InChIKeyGJOJLLYKRFCAMA-SBSPUUFOSA-N
XLogP2.01
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.69
LogP ≤ 52.01
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

ethyl (3S)-3-amino-2,2-difluoro-3-[2-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171248576
ethyl (3S)-3-amino-3-(2,4-dihydroxyphenyl)-2,2-difluoropropanoate;hydrochloride
CID 171246311
ethyl (3S)-3-amino-3-[4-(diethylamino)-2-hydroxyphenyl]-2,2-difluoropropanoate;hydrochloride
CID 171245470
ethyl (3S)-3-amino-3-(3-cyano-2-hydroxyphenyl)-2,2-difluoropropanoate
CID 171259237
ethyl (3S)-3-amino-3-(5-cyano-2-hydroxyphenyl)-2,2-difluoropropanoate
CID 171257427
ethyl (3S)-3-amino-3-(3-amino-4-fluoro-2-hydroxyphenyl)-2,2-difluoropropanoate;hydrochloride
CID 171257379
ethyl (3R)-3-amino-2,2-difluoro-3-(2-hydroxynaphthalen-1-yl)propanoate
CID 171243772
ethyl (3S)-3-amino-2,2-difluoro-3-(2,4,5-trifluorophenyl)propanoate;hydrochloride
CID 171249723
ethyl (3S)-3-amino-3-(5-chloro-2-fluorophenyl)-2,2-difluoropropanoate;hydrochloride
CID 171247068
ethyl (3S)-3-amino-2,2-difluoro-3-(1H-indol-3-yl)propanoate
CID 171245503
ethyl (3R)-3-amino-2,2-difluoro-3-naphthalen-2-ylpropanoate;hydrochloride
CID 171240057
ethyl (3S)-3-amino-3-(5-chloro-2-methoxyphenyl)-2,2-difluoropropanoate;hydrochloride
CID 171251366

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-amino-2,2-difluoro-3-(2-hydroxyphenyl)propanoate;hydrochloride?
The IUPAC name of ethyl (3R)-3-amino-2,2-difluoro-3-(2-hydroxyphenyl)propanoate;hydrochloride (CID 171239923) is ethyl (3R)-3-amino-2,2-difluoro-3-(2-hydroxyphenyl)propanoate;hydrochloride.
What is the SMILES notation for ethyl (3R)-3-amino-2,2-difluoro-3-(2-hydroxyphenyl)propanoate;hydrochloride?
The canonical SMILES for ethyl (3R)-3-amino-2,2-difluoro-3-(2-hydroxyphenyl)propanoate;hydrochloride is CCOC(=O)C(F)(F)[C@H](N)c1ccccc1O.Cl.
What is the InChIKey of ethyl (3R)-3-amino-2,2-difluoro-3-(2-hydroxyphenyl)propanoate;hydrochloride?
The InChIKey is GJOJLLYKRFCAMA-SBSPUUFOSA-N. The full InChI is InChI=1S/C11H13F2NO3.ClH/c1-2-17-10(16)11(12,13)9(14)7-5-3-4-6-8(7)15;/h3-6,9,15H,2,14H2,1H3;1H/t9-;/m1./s1.
What are the key properties of ethyl (3R)-3-amino-2,2-difluoro-3-(2-hydroxyphenyl)propanoate;hydrochloride?
ethyl (3R)-3-amino-2,2-difluoro-3-(2-hydroxyphenyl)propanoate;hydrochloride has a molecular weight of 281.69 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-amino-2,2-difluoro-3-(2-hydroxyphenyl)propanoate;hydrochloride is sourced from PubChem (CID 171239923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).