ethyl (3R)-3-amino-2-fluoro-3-(2-hydroxy-3-methoxyphenyl)propanoate

C12H16FNO4 — CID 171243721

IUPACethyl (3R)-3-amino-2-fluoro-3-(2-hydroxy-3-methoxyphenyl)propanoate
SMILESCCOC(=O)C(F)[C@H](N)c1cccc(OC)c1O
InChIInChI=1S/C12H16FNO4/c1-3-18-12(16)9(13)10(14)7-5-4-6-8(17-2)11(7)15/h4-6,9-10,15H,3,14H2,1-2H3/t9?,10-/m1/s1
InChIKeyFXPKXMAJRCHXDW-QVDQXJPCSA-N
MW257.26 g/mol
LogP1.30
Rot. Bonds5

About ethyl (3R)-3-amino-2-fluoro-3-(2-hydroxy-3-methoxyphenyl)propanoate

ethyl (3R)-3-amino-2-fluoro-3-(2-hydroxy-3-methoxyphenyl)propanoate (PubChem CID 171243721) has the molecular formula C12H16FNO4 and a molecular weight of 257.26 g/mol. Its IUPAC name is ethyl (3R)-3-amino-2-fluoro-3-(2-hydroxy-3-methoxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl (3R)-3-amino-2-fluoro-3-(2-hydroxy-3-methoxyphenyl)propanoate
PubChem CID171243721
Molecular FormulaC12H16FNO4
Molecular Weight257.26 g/mol
Exact Mass257.11
IUPAC Nameethyl (3R)-3-amino-2-fluoro-3-(2-hydroxy-3-methoxyphenyl)propanoate
SMILESCCOC(=O)C(F)[C@H](N)c1cccc(OC)c1O
InChIInChI=1S/C12H16FNO4/c1-3-18-12(16)9(13)10(14)7-5-4-6-8(17-2)11(7)15/h4-6,9-10,15H,3,14H2,1-2H3/t9?,10-/m1/s1
InChIKeyFXPKXMAJRCHXDW-QVDQXJPCSA-N
XLogP1.30
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.26
LogP ≤ 51.30
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 (3R)-3-amino-3-(2,6-dimethoxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171240018
ethyl (3R)-3-amino-2-fluoro-3-(2-hydroxy-6-methoxyphenyl)propanoate
CID 171245066
ethyl (3R)-3-amino-2-fluoro-3-(5-fluoro-2-methoxyphenyl)propanoate
CID 171241430
ethyl (3R)-3-amino-3-(2-hydroxy-3-methoxyphenyl)propanoate
CID 171212314
ethyl 2,3-dihydroxy-3-(2-hydroxy-3-methoxyphenyl)propanoate
CID 171865973
ethyl (3R)-3-amino-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-fluoropropanoate
CID 171243943
ethyl (3S)-3-amino-3-(2,5-dimethoxyphenyl)-2-fluoropropanoate
CID 171246365
ethyl (3S)-3-amino-3-(5-chloro-2-methoxyphenyl)-2-fluoropropanoate
CID 171251378
ethyl (3R)-3-amino-3-(5-bromo-2-methoxyphenyl)-2-fluoropropanoate
CID 171240179
ethyl (3R)-3-amino-2-fluoro-3-(2-fluoro-6-methoxyphenyl)propanoate;hydrochloride
CID 171243248
ethyl (3S)-3-amino-2-fluoro-3-(2-methoxy-5-propan-2-ylphenyl)propanoate;hydrochloride
CID 171251861
3-amino-3-(2-hydroxy-3-methoxyphenyl)propanamide
CID 170875664

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-amino-2-fluoro-3-(2-hydroxy-3-methoxyphenyl)propanoate?
The IUPAC name of ethyl (3R)-3-amino-2-fluoro-3-(2-hydroxy-3-methoxyphenyl)propanoate (CID 171243721) is ethyl (3R)-3-amino-2-fluoro-3-(2-hydroxy-3-methoxyphenyl)propanoate.
What is the SMILES notation for ethyl (3R)-3-amino-2-fluoro-3-(2-hydroxy-3-methoxyphenyl)propanoate?
The canonical SMILES for ethyl (3R)-3-amino-2-fluoro-3-(2-hydroxy-3-methoxyphenyl)propanoate is CCOC(=O)C(F)[C@H](N)c1cccc(OC)c1O.
What is the InChIKey of ethyl (3R)-3-amino-2-fluoro-3-(2-hydroxy-3-methoxyphenyl)propanoate?
The InChIKey is FXPKXMAJRCHXDW-QVDQXJPCSA-N. The full InChI is InChI=1S/C12H16FNO4/c1-3-18-12(16)9(13)10(14)7-5-4-6-8(17-2)11(7)15/h4-6,9-10,15H,3,14H2,1-2H3/t9?,10-/m1/s1.
What are the key properties of ethyl (3R)-3-amino-2-fluoro-3-(2-hydroxy-3-methoxyphenyl)propanoate?
ethyl (3R)-3-amino-2-fluoro-3-(2-hydroxy-3-methoxyphenyl)propanoate has a molecular weight of 257.26 g/mol, XLogP of 1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-amino-2-fluoro-3-(2-hydroxy-3-methoxyphenyl)propanoate is sourced from PubChem (CID 171243721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).