ethyl (3R)-3-amino-3-(5-fluoro-2-hydroxy-3-methylphenyl)propanoate;hydrochloride

C12H17ClFNO3 — CID 171205437

IUPACethyl (3R)-3-amino-3-(5-fluoro-2-hydroxy-3-methylphenyl)propanoate;hydrochloride
SMILESCCOC(=O)C[C@@H](N)c1cc(F)cc(C)c1O.Cl
InChIInChI=1S/C12H16FNO3.ClH/c1-3-17-11(15)6-10(14)9-5-8(13)4-7(2)12(9)16;/h4-5,10,16H,3,6,14H2,1-2H3;1H/t10-;/m1./s1
InChIKeyYOVWIAVFLXQYGN-HNCPQSOCSA-N
MW277.72 g/mol
LogP2.21
Rot. Bonds4

About ethyl (3R)-3-amino-3-(5-fluoro-2-hydroxy-3-methylphenyl)propanoate;hydrochloride

ethyl (3R)-3-amino-3-(5-fluoro-2-hydroxy-3-methylphenyl)propanoate;hydrochloride (PubChem CID 171205437) has the molecular formula C12H17ClFNO3 and a molecular weight of 277.72 g/mol. Its IUPAC name is ethyl (3R)-3-amino-3-(5-fluoro-2-hydroxy-3-methylphenyl)propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (3R)-3-amino-3-(5-fluoro-2-hydroxy-3-methylphenyl)propanoate;hydrochloride
PubChem CID171205437
Molecular FormulaC12H17ClFNO3
Molecular Weight277.72 g/mol
Exact Mass277.09
IUPAC Nameethyl (3R)-3-amino-3-(5-fluoro-2-hydroxy-3-methylphenyl)propanoate;hydrochloride
SMILESCCOC(=O)C[C@@H](N)c1cc(F)cc(C)c1O.Cl
InChIInChI=1S/C12H16FNO3.ClH/c1-3-17-11(15)6-10(14)9-5-8(13)4-7(2)12(9)16;/h4-5,10,16H,3,6,14H2,1-2H3;1H/t10-;/m1./s1
InChIKeyYOVWIAVFLXQYGN-HNCPQSOCSA-N
XLogP2.21
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.72
LogP ≤ 52.21
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-3-(5-fluoro-2-hydroxy-3-methylphenyl)propanoate
CID 171225009
2-[(1R)-1-aminobutyl]-4-fluoro-6-methylphenol;hydrochloride
CID 171205406
2-[(1S)-1-amino-2-hydroxyethyl]-4-fluoro-6-methylphenol;hydrochloride
CID 171205435
methyl (2R)-2-amino-2-(5-fluoro-2-hydroxy-3-methylphenyl)acetate;hydrochloride
CID 171225007
2-[(1R)-1-amino-4-hydroxybutyl]-4-fluoro-6-methylphenol;hydrochloride
CID 171205440
2-[(1S)-1-amino-3,3,3-trifluoropropyl]-4-fluoro-6-methylphenol;hydrochloride
CID 171224987
ethyl (3R)-3-amino-3-(2,4,5-trifluorophenyl)propanoate;hydrochloride
CID 171209934
2-[(R)-amino(diethoxyphosphoryl)methyl]-4-fluoro-6-methylphenol
CID 171192202
ethyl 3-amino-3-(5-bromo-2-fluoro-3-methylphenyl)propanoate;hydrochloride
CID 175588063
ethyl (3S)-3-amino-3-(2-bromo-4-fluorophenyl)propanoate;hydrochloride
CID 171220782
methyl (3R)-3-amino-3-(5-chloro-2-hydroxy-3-methylphenyl)propanoate;hydrochloride
CID 171251345
methyl (3S)-3-amino-3-(5-fluoro-2-hydroxy-3-nitrophenyl)propanoate;hydrochloride
CID 171255458

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-amino-3-(5-fluoro-2-hydroxy-3-methylphenyl)propanoate;hydrochloride?
The IUPAC name of ethyl (3R)-3-amino-3-(5-fluoro-2-hydroxy-3-methylphenyl)propanoate;hydrochloride (CID 171205437) is ethyl (3R)-3-amino-3-(5-fluoro-2-hydroxy-3-methylphenyl)propanoate;hydrochloride.
What is the SMILES notation for ethyl (3R)-3-amino-3-(5-fluoro-2-hydroxy-3-methylphenyl)propanoate;hydrochloride?
The canonical SMILES for ethyl (3R)-3-amino-3-(5-fluoro-2-hydroxy-3-methylphenyl)propanoate;hydrochloride is CCOC(=O)C[C@@H](N)c1cc(F)cc(C)c1O.Cl.
What is the InChIKey of ethyl (3R)-3-amino-3-(5-fluoro-2-hydroxy-3-methylphenyl)propanoate;hydrochloride?
The InChIKey is YOVWIAVFLXQYGN-HNCPQSOCSA-N. The full InChI is InChI=1S/C12H16FNO3.ClH/c1-3-17-11(15)6-10(14)9-5-8(13)4-7(2)12(9)16;/h4-5,10,16H,3,6,14H2,1-2H3;1H/t10-;/m1./s1.
What are the key properties of ethyl (3R)-3-amino-3-(5-fluoro-2-hydroxy-3-methylphenyl)propanoate;hydrochloride?
ethyl (3R)-3-amino-3-(5-fluoro-2-hydroxy-3-methylphenyl)propanoate;hydrochloride has a molecular weight of 277.72 g/mol, XLogP of 2.21, 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-3-(5-fluoro-2-hydroxy-3-methylphenyl)propanoate;hydrochloride is sourced from PubChem (CID 171205437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).