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

C10H12ClF2NO4 — CID 129320162

IUPACmethyl 2-amino-3-(3,4-dihydroxyphenyl)-3,3-difluoropropanoate;hydrochloride
SMILESCOC(=O)C(N)C(F)(F)c1ccc(O)c(O)c1.Cl
InChIInChI=1S/C10H11F2NO4.ClH/c1-17-9(16)8(13)10(11,12)5-2-3-6(14)7(15)4-5;/h2-4,8,14-15H,13H2,1H3;1H
InChIKeyACMPKPZFJWCFNS-UHFFFAOYSA-N
MW283.66 g/mol
LogP1.11
Rot. Bonds3

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

methyl 2-amino-3-(3,4-dihydroxyphenyl)-3,3-difluoropropanoate;hydrochloride (PubChem CID 129320162) has the molecular formula C10H12ClF2NO4 and a molecular weight of 283.66 g/mol. Its IUPAC name is methyl 2-amino-3-(3,4-dihydroxyphenyl)-3,3-difluoropropanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-amino-3-(3,4-dihydroxyphenyl)-3,3-difluoropropanoate;hydrochloride
PubChem CID129320162
Molecular FormulaC10H12ClF2NO4
Molecular Weight283.66 g/mol
Exact Mass283.04
IUPAC Namemethyl 2-amino-3-(3,4-dihydroxyphenyl)-3,3-difluoropropanoate;hydrochloride
SMILESCOC(=O)C(N)C(F)(F)c1ccc(O)c(O)c1.Cl
InChIInChI=1S/C10H11F2NO4.ClH/c1-17-9(16)8(13)10(11,12)5-2-3-6(14)7(15)4-5;/h2-4,8,14-15H,13H2,1H3;1H
InChIKeyACMPKPZFJWCFNS-UHFFFAOYSA-N
XLogP1.11
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.66
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

methyl 2-amino-3-(4-chloro-3-propoxyphenyl)-3,3-difluoropropanoate
CID 142387222
2-amino-3,3-difluoro-3-(4-methoxyphenyl)propanoic acid;hydrochloride
CID 44717264
methyl 2-amino-3,3-difluoro-3-(2-fluorophenyl)propanoate
CID 105492147
methyl 2-amino-3-methyl-3-[3-(trifluoromethyl)phenyl]butanoate
CID 115050962
methyl (2S)-2-amino-2-[2-hydroxy-5-(trifluoromethoxy)phenyl]acetate;hydrochloride
CID 171210160
methyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate
CID 70351176
methyl (3S)-3-amino-3-[2-hydroxy-5-(trifluoromethyl)phenyl]propanoate
CID 171254727
methyl (2R)-2-amino-3-fluoro-3-methylbutanoate
CID 91978307
methyl (2R)-2-[(3,4-dihydroxyphenyl)methyl]-3-methylbutanoate
CID 70875448
4-(1-amino-2-fluoropropan-2-yl)benzene-1,2-diol
CID 105425989
(2R)-2-amino-N-[2-hydroxy-5-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide
CID 103930266
methyl (2R)-2-amino-2,3-dideuterio-3-(3,4-dihydroxyphenyl)propanoate
CID 119079249

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-(3,4-dihydroxyphenyl)-3,3-difluoropropanoate;hydrochloride?
The IUPAC name of methyl 2-amino-3-(3,4-dihydroxyphenyl)-3,3-difluoropropanoate;hydrochloride (CID 129320162) is methyl 2-amino-3-(3,4-dihydroxyphenyl)-3,3-difluoropropanoate;hydrochloride.
What is the SMILES notation for methyl 2-amino-3-(3,4-dihydroxyphenyl)-3,3-difluoropropanoate;hydrochloride?
The canonical SMILES for methyl 2-amino-3-(3,4-dihydroxyphenyl)-3,3-difluoropropanoate;hydrochloride is COC(=O)C(N)C(F)(F)c1ccc(O)c(O)c1.Cl.
What is the InChIKey of methyl 2-amino-3-(3,4-dihydroxyphenyl)-3,3-difluoropropanoate;hydrochloride?
The InChIKey is ACMPKPZFJWCFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F2NO4.ClH/c1-17-9(16)8(13)10(11,12)5-2-3-6(14)7(15)4-5;/h2-4,8,14-15H,13H2,1H3;1H.
What are the key properties of methyl 2-amino-3-(3,4-dihydroxyphenyl)-3,3-difluoropropanoate;hydrochloride?
methyl 2-amino-3-(3,4-dihydroxyphenyl)-3,3-difluoropropanoate;hydrochloride has a molecular weight of 283.66 g/mol, XLogP of 1.11, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-(3,4-dihydroxyphenyl)-3,3-difluoropropanoate;hydrochloride is sourced from PubChem (CID 129320162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).