ethyl (3S)-3-amino-3-[4-(diethylamino)-2-hydroxyphenyl]-2,2-difluoropropanoate;hydrochloride

C15H23ClF2N2O3 — CID 171245470

IUPACethyl (3S)-3-amino-3-[4-(diethylamino)-2-hydroxyphenyl]-2,2-difluoropropanoate;hydrochloride
SMILESCCOC(=O)C(F)(F)[C@@H](N)c1ccc(N(CC)CC)cc1O.Cl
InChIInChI=1S/C15H22F2N2O3.ClH/c1-4-19(5-2)10-7-8-11(12(20)9-10)13(18)15(16,17)14(21)22-6-3;/h7-9,13,20H,4-6,18H2,1-3H3;1H/t13-;/m0./s1
InChIKeyDBIOGPNSUIUHLR-ZOWNYOTGSA-N
MW352.81 g/mol
LogP2.86
Rot. Bonds7

About ethyl (3S)-3-amino-3-[4-(diethylamino)-2-hydroxyphenyl]-2,2-difluoropropanoate;hydrochloride

ethyl (3S)-3-amino-3-[4-(diethylamino)-2-hydroxyphenyl]-2,2-difluoropropanoate;hydrochloride (PubChem CID 171245470) has the molecular formula C15H23ClF2N2O3 and a molecular weight of 352.81 g/mol. Its IUPAC name is ethyl (3S)-3-amino-3-[4-(diethylamino)-2-hydroxyphenyl]-2,2-difluoropropanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (3S)-3-amino-3-[4-(diethylamino)-2-hydroxyphenyl]-2,2-difluoropropanoate;hydrochloride
PubChem CID171245470
Molecular FormulaC15H23ClF2N2O3
Molecular Weight352.81 g/mol
Exact Mass352.14
IUPAC Nameethyl (3S)-3-amino-3-[4-(diethylamino)-2-hydroxyphenyl]-2,2-difluoropropanoate;hydrochloride
SMILESCCOC(=O)C(F)(F)[C@@H](N)c1ccc(N(CC)CC)cc1O.Cl
InChIInChI=1S/C15H22F2N2O3.ClH/c1-4-19(5-2)10-7-8-11(12(20)9-10)13(18)15(16,17)14(21)22-6-3;/h7-9,13,20H,4-6,18H2,1-3H3;1H/t13-;/m0./s1
InChIKeyDBIOGPNSUIUHLR-ZOWNYOTGSA-N
XLogP2.86
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.81
LogP ≤ 52.86
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

ethyl (3S)-3-amino-3-(2,4-dihydroxyphenyl)-2,2-difluoropropanoate;hydrochloride
CID 171246311
ethyl (3R)-3-amino-2,2-difluoro-3-(2-hydroxyphenyl)propanoate;hydrochloride
CID 171239923
ethyl 2-[4-(diethylamino)-2-hydroxyphenyl]-2-hydroxyacetate
CID 15446383
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
2-[(1R)-1-amino-2,2-difluoroethyl]-5-(diethylamino)phenol;hydrochloride
CID 171238756
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-(4-hydroxy-2-methoxyphenyl)propanoate
CID 171246553
2-[(1S)-1-amino-3-fluoropropyl]-5-(diethylamino)phenol;hydrochloride
CID 171217392
ethyl (3R)-3-amino-3-(2-bromo-4-methylphenyl)-2,2-difluoropropanoate
CID 171240367
ethyl (3R)-3-amino-3-(2-chloro-4-fluorophenyl)-2,2-difluoropropanoate
CID 171241064

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-3-[4-(diethylamino)-2-hydroxyphenyl]-2,2-difluoropropanoate;hydrochloride?
The IUPAC name of ethyl (3S)-3-amino-3-[4-(diethylamino)-2-hydroxyphenyl]-2,2-difluoropropanoate;hydrochloride (CID 171245470) is ethyl (3S)-3-amino-3-[4-(diethylamino)-2-hydroxyphenyl]-2,2-difluoropropanoate;hydrochloride.
What is the SMILES notation for ethyl (3S)-3-amino-3-[4-(diethylamino)-2-hydroxyphenyl]-2,2-difluoropropanoate;hydrochloride?
The canonical SMILES for ethyl (3S)-3-amino-3-[4-(diethylamino)-2-hydroxyphenyl]-2,2-difluoropropanoate;hydrochloride is CCOC(=O)C(F)(F)[C@@H](N)c1ccc(N(CC)CC)cc1O.Cl.
What is the InChIKey of ethyl (3S)-3-amino-3-[4-(diethylamino)-2-hydroxyphenyl]-2,2-difluoropropanoate;hydrochloride?
The InChIKey is DBIOGPNSUIUHLR-ZOWNYOTGSA-N. The full InChI is InChI=1S/C15H22F2N2O3.ClH/c1-4-19(5-2)10-7-8-11(12(20)9-10)13(18)15(16,17)14(21)22-6-3;/h7-9,13,20H,4-6,18H2,1-3H3;1H/t13-;/m0./s1.
What are the key properties of ethyl (3S)-3-amino-3-[4-(diethylamino)-2-hydroxyphenyl]-2,2-difluoropropanoate;hydrochloride?
ethyl (3S)-3-amino-3-[4-(diethylamino)-2-hydroxyphenyl]-2,2-difluoropropanoate;hydrochloride has a molecular weight of 352.81 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-amino-3-[4-(diethylamino)-2-hydroxyphenyl]-2,2-difluoropropanoate;hydrochloride is sourced from PubChem (CID 171245470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).