ethyl (2R,3S)-3-amino-3-(4-fluorophenyl)-2-hydroxypropanoate

C11H14FNO3 — CID 54158235

IUPACethyl (2R,3S)-3-amino-3-(4-fluorophenyl)-2-hydroxypropanoate
SMILESCCOC(=O)[C@H](O)[C@@H](N)c1ccc(F)cc1
InChIInChI=1S/C11H14FNO3/c1-2-16-11(15)10(14)9(13)7-3-5-8(12)6-4-7/h3-6,9-10,14H,2,13H2,1H3/t9-,10+/m0/s1
InChIKeyOMOMADJBJPYSMP-VHSXEESVSA-N
MW227.23 g/mol
LogP0.75
Rot. Bonds4

About ethyl (2R,3S)-3-amino-3-(4-fluorophenyl)-2-hydroxypropanoate

ethyl (2R,3S)-3-amino-3-(4-fluorophenyl)-2-hydroxypropanoate (PubChem CID 54158235) has the molecular formula C11H14FNO3 and a molecular weight of 227.23 g/mol. Its IUPAC name is ethyl (2R,3S)-3-amino-3-(4-fluorophenyl)-2-hydroxypropanoate.

Molecular Properties

Compound Nameethyl (2R,3S)-3-amino-3-(4-fluorophenyl)-2-hydroxypropanoate
PubChem CID54158235
Molecular FormulaC11H14FNO3
Molecular Weight227.23 g/mol
Exact Mass227.10
IUPAC Nameethyl (2R,3S)-3-amino-3-(4-fluorophenyl)-2-hydroxypropanoate
SMILESCCOC(=O)[C@H](O)[C@@H](N)c1ccc(F)cc1
InChIInChI=1S/C11H14FNO3/c1-2-16-11(15)10(14)9(13)7-3-5-8(12)6-4-7/h3-6,9-10,14H,2,13H2,1H3/t9-,10+/m0/s1
InChIKeyOMOMADJBJPYSMP-VHSXEESVSA-N
XLogP0.75
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.23
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-Amino-3-(4-fluorophenyl)propanoic acid
CID 579885
3-Amino-2-hydroxy-4-phenylbutanoic acid
CID 10987161
Benzenebutanoic acid, beta-amino-alpha-hydroxy-, (R*,S*)-
CID 3059475
(2S,3S)-3-amino-2-hydroxy-4-phenylbutanoic acid
CID 2762293
Ethyl 3-amino-3-(4-fluorophenyl)propanoate hydrochloride
CID 16495255
(2R,3S)-3-Phenylisoserine methyl ester
CID 10176516
Phenylnorstatine
CID 124913
(R)-3-Amino-3-(4-fluorophenyl)-propionic acid
CID 729227
(3S)-3-Amino-3-(4-fluorophenyl)propanoic acid
CID 729228
(3R)-3-Amino-3-(3-fluorophenyl)propanoic acid
CID 738042
3-Amino-3-(3-fluorophenyl)propanoic acid
CID 580128
Methyl 3-amino-3-(4-fluorophenyl)-propionate
CID 2769454

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S)-3-amino-3-(4-fluorophenyl)-2-hydroxypropanoate?
The IUPAC name of ethyl (2R,3S)-3-amino-3-(4-fluorophenyl)-2-hydroxypropanoate (CID 54158235) is ethyl (2R,3S)-3-amino-3-(4-fluorophenyl)-2-hydroxypropanoate.
What is the SMILES notation for ethyl (2R,3S)-3-amino-3-(4-fluorophenyl)-2-hydroxypropanoate?
The canonical SMILES for ethyl (2R,3S)-3-amino-3-(4-fluorophenyl)-2-hydroxypropanoate is CCOC(=O)[C@H](O)[C@@H](N)c1ccc(F)cc1.
What is the InChIKey of ethyl (2R,3S)-3-amino-3-(4-fluorophenyl)-2-hydroxypropanoate?
The InChIKey is OMOMADJBJPYSMP-VHSXEESVSA-N. The full InChI is InChI=1S/C11H14FNO3/c1-2-16-11(15)10(14)9(13)7-3-5-8(12)6-4-7/h3-6,9-10,14H,2,13H2,1H3/t9-,10+/m0/s1.
What are the key properties of ethyl (2R,3S)-3-amino-3-(4-fluorophenyl)-2-hydroxypropanoate?
ethyl (2R,3S)-3-amino-3-(4-fluorophenyl)-2-hydroxypropanoate has a molecular weight of 227.23 g/mol, XLogP of 0.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S)-3-amino-3-(4-fluorophenyl)-2-hydroxypropanoate is sourced from PubChem (CID 54158235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).