ethyl (3S)-3-amino-3-(5-fluoro-2-hydroxy-3-methylphenyl)propanoate

C12H16FNO3 — CID 171225009

IUPACethyl (3S)-3-amino-3-(5-fluoro-2-hydroxy-3-methylphenyl)propanoate
SMILESCCOC(=O)C[C@H](N)c1cc(F)cc(C)c1O
InChIInChI=1S/C12H16FNO3/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/t10-/m0/s1
InChIKeySIZWSQVKMSZGQA-JTQLQIEISA-N
MW241.26 g/mol
LogP1.79
Rot. Bonds4

About ethyl (3S)-3-amino-3-(5-fluoro-2-hydroxy-3-methylphenyl)propanoate

ethyl (3S)-3-amino-3-(5-fluoro-2-hydroxy-3-methylphenyl)propanoate (PubChem CID 171225009) has the molecular formula C12H16FNO3 and a molecular weight of 241.26 g/mol. Its IUPAC name is ethyl (3S)-3-amino-3-(5-fluoro-2-hydroxy-3-methylphenyl)propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-amino-3-(5-fluoro-2-hydroxy-3-methylphenyl)propanoate
PubChem CID171225009
Molecular FormulaC12H16FNO3
Molecular Weight241.26 g/mol
Exact Mass241.11
IUPAC Nameethyl (3S)-3-amino-3-(5-fluoro-2-hydroxy-3-methylphenyl)propanoate
SMILESCCOC(=O)C[C@H](N)c1cc(F)cc(C)c1O
InChIInChI=1S/C12H16FNO3/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/t10-/m0/s1
InChIKeySIZWSQVKMSZGQA-JTQLQIEISA-N
XLogP1.79
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.26
LogP ≤ 51.79
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 (3R)-3-amino-3-(5-fluoro-2-hydroxy-3-methylphenyl)propanoate;hydrochloride
CID 171205437
2-[(1R)-1-aminobutyl]-4-fluoro-6-methylphenol;hydrochloride
CID 171205406
2-[(1S)-1-amino-2-hydroxyethyl]-4-fluoro-6-methylphenol;hydrochloride
CID 171205435
2-[(R)-amino(diethoxyphosphoryl)methyl]-4-fluoro-6-methylphenol
CID 171192202
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
chloromethane;ethyl 3-amino-3-(2-hydroxy-3-methylphenyl)propanoate
CID 142920722
ethyl (3S)-3-amino-3-(4-fluorophenyl)propanoate
CID 723060
ethyl 4-(4-fluoro-2,6-dimethylphenyl)-3,4-dihydroxybutanoate
CID 171897215
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 (3S)-3-amino-3-(5-fluoro-2-hydroxy-3-methylphenyl)propanoate?
The IUPAC name of ethyl (3S)-3-amino-3-(5-fluoro-2-hydroxy-3-methylphenyl)propanoate (CID 171225009) is ethyl (3S)-3-amino-3-(5-fluoro-2-hydroxy-3-methylphenyl)propanoate.
What is the SMILES notation for ethyl (3S)-3-amino-3-(5-fluoro-2-hydroxy-3-methylphenyl)propanoate?
The canonical SMILES for ethyl (3S)-3-amino-3-(5-fluoro-2-hydroxy-3-methylphenyl)propanoate is CCOC(=O)C[C@H](N)c1cc(F)cc(C)c1O.
What is the InChIKey of ethyl (3S)-3-amino-3-(5-fluoro-2-hydroxy-3-methylphenyl)propanoate?
The InChIKey is SIZWSQVKMSZGQA-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16FNO3/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/t10-/m0/s1.
What are the key properties of ethyl (3S)-3-amino-3-(5-fluoro-2-hydroxy-3-methylphenyl)propanoate?
ethyl (3S)-3-amino-3-(5-fluoro-2-hydroxy-3-methylphenyl)propanoate has a molecular weight of 241.26 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-amino-3-(5-fluoro-2-hydroxy-3-methylphenyl)propanoate is sourced from PubChem (CID 171225009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).