ethyl (3S)-3-amino-3-(2,4-dihydroxyphenyl)-2,2-difluoropropanoate;hydrochloride

C11H14ClF2NO4 — CID 171246311

IUPACethyl (3S)-3-amino-3-(2,4-dihydroxyphenyl)-2,2-difluoropropanoate;hydrochloride
SMILESCCOC(=O)C(F)(F)[C@@H](N)c1ccc(O)cc1O.Cl
InChIInChI=1S/C11H13F2NO4.ClH/c1-2-18-10(17)11(12,13)9(14)7-4-3-6(15)5-8(7)16;/h3-5,9,15-16H,2,14H2,1H3;1H/t9-;/m0./s1
InChIKeyUUBNKJXTOZGOHY-FVGYRXGTSA-N
MW297.69 g/mol
LogP1.72
Rot. Bonds4

About ethyl (3S)-3-amino-3-(2,4-dihydroxyphenyl)-2,2-difluoropropanoate;hydrochloride

ethyl (3S)-3-amino-3-(2,4-dihydroxyphenyl)-2,2-difluoropropanoate;hydrochloride (PubChem CID 171246311) has the molecular formula C11H14ClF2NO4 and a molecular weight of 297.69 g/mol. Its IUPAC name is ethyl (3S)-3-amino-3-(2,4-dihydroxyphenyl)-2,2-difluoropropanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (3S)-3-amino-3-(2,4-dihydroxyphenyl)-2,2-difluoropropanoate;hydrochloride
PubChem CID171246311
Molecular FormulaC11H14ClF2NO4
Molecular Weight297.69 g/mol
Exact Mass297.06
IUPAC Nameethyl (3S)-3-amino-3-(2,4-dihydroxyphenyl)-2,2-difluoropropanoate;hydrochloride
SMILESCCOC(=O)C(F)(F)[C@@H](N)c1ccc(O)cc1O.Cl
InChIInChI=1S/C11H13F2NO4.ClH/c1-2-18-10(17)11(12,13)9(14)7-4-3-6(15)5-8(7)16;/h3-5,9,15-16H,2,14H2,1H3;1H/t9-;/m0./s1
InChIKeyUUBNKJXTOZGOHY-FVGYRXGTSA-N
XLogP1.72
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.69
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3S)-3-amino-3-[4-(diethylamino)-2-hydroxyphenyl]-2,2-difluoropropanoate;hydrochloride
CID 171245470
ethyl (3R)-3-amino-2,2-difluoro-3-(2-hydroxyphenyl)propanoate;hydrochloride
CID 171239923
ethyl (3S)-3-amino-2,2-difluoro-3-(4-hydroxy-2-methoxyphenyl)propanoate
CID 171246553
ethyl (3R)-3-amino-2,2-difluoro-3-(2-fluoro-4-methylphenyl)propanoate
CID 171240303
ethyl (3S)-3-amino-3-(3-amino-4-fluoro-2-hydroxyphenyl)-2,2-difluoropropanoate;hydrochloride
CID 171257379
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 (3R)-3-amino-3-(2-bromo-4-methylphenyl)-2,2-difluoropropanoate
CID 171240367
3-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]-2-hydroxy-5-methylbenzoic acid;hydrochloride
CID 171258525
ethyl (3R)-3-amino-3-(2-chloro-4-fluorophenyl)-2,2-difluoropropanoate
CID 171241064
ethyl (3S)-3-amino-3-(2-bromo-4-fluorophenyl)-2,2-difluoropropanoate
CID 171246734
ethyl (3S)-3-amino-3-(5-cyano-2-hydroxyphenyl)-2,2-difluoropropanoate
CID 171257427

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-3-(2,4-dihydroxyphenyl)-2,2-difluoropropanoate;hydrochloride?
The IUPAC name of ethyl (3S)-3-amino-3-(2,4-dihydroxyphenyl)-2,2-difluoropropanoate;hydrochloride (CID 171246311) is ethyl (3S)-3-amino-3-(2,4-dihydroxyphenyl)-2,2-difluoropropanoate;hydrochloride.
What is the SMILES notation for ethyl (3S)-3-amino-3-(2,4-dihydroxyphenyl)-2,2-difluoropropanoate;hydrochloride?
The canonical SMILES for ethyl (3S)-3-amino-3-(2,4-dihydroxyphenyl)-2,2-difluoropropanoate;hydrochloride is CCOC(=O)C(F)(F)[C@@H](N)c1ccc(O)cc1O.Cl.
What is the InChIKey of ethyl (3S)-3-amino-3-(2,4-dihydroxyphenyl)-2,2-difluoropropanoate;hydrochloride?
The InChIKey is UUBNKJXTOZGOHY-FVGYRXGTSA-N. The full InChI is InChI=1S/C11H13F2NO4.ClH/c1-2-18-10(17)11(12,13)9(14)7-4-3-6(15)5-8(7)16;/h3-5,9,15-16H,2,14H2,1H3;1H/t9-;/m0./s1.
What are the key properties of ethyl (3S)-3-amino-3-(2,4-dihydroxyphenyl)-2,2-difluoropropanoate;hydrochloride?
ethyl (3S)-3-amino-3-(2,4-dihydroxyphenyl)-2,2-difluoropropanoate;hydrochloride has a molecular weight of 297.69 g/mol, XLogP of 1.72, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-amino-3-(2,4-dihydroxyphenyl)-2,2-difluoropropanoate;hydrochloride is sourced from PubChem (CID 171246311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).