methyl (2R,3S)-3-amino-3-(3,4-difluorophenyl)-2-hydroxypropanoate

C10H11F2NO3 — CID 57167178

IUPACmethyl (2R,3S)-3-amino-3-(3,4-difluorophenyl)-2-hydroxypropanoate
SMILESCOC(=O)[C@H](O)[C@@H](N)c1ccc(F)c(F)c1
InChIInChI=1S/C10H11F2NO3/c1-16-10(15)9(14)8(13)5-2-3-6(11)7(12)4-5/h2-4,8-9,14H,13H2,1H3/t8-,9+/m0/s1
InChIKeyXIXMABVFPFWIOE-DTWKUNHWSA-N
MW231.20 g/mol
LogP0.50
Rot. Bonds3

About methyl (2R,3S)-3-amino-3-(3,4-difluorophenyl)-2-hydroxypropanoate

methyl (2R,3S)-3-amino-3-(3,4-difluorophenyl)-2-hydroxypropanoate (PubChem CID 57167178) has the molecular formula C10H11F2NO3 and a molecular weight of 231.20 g/mol. Its IUPAC name is methyl (2R,3S)-3-amino-3-(3,4-difluorophenyl)-2-hydroxypropanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-amino-3-(3,4-difluorophenyl)-2-hydroxypropanoate
PubChem CID57167178
Molecular FormulaC10H11F2NO3
Molecular Weight231.20 g/mol
Exact Mass231.07
IUPAC Namemethyl (2R,3S)-3-amino-3-(3,4-difluorophenyl)-2-hydroxypropanoate
SMILESCOC(=O)[C@H](O)[C@@H](N)c1ccc(F)c(F)c1
InChIInChI=1S/C10H11F2NO3/c1-16-10(15)9(14)8(13)5-2-3-6(11)7(12)4-5/h2-4,8-9,14H,13H2,1H3/t8-,9+/m0/s1
InChIKeyXIXMABVFPFWIOE-DTWKUNHWSA-N
XLogP0.50
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.20
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(3,4-difluorophenyl)-2,3-dihydroxypropanoate
CID 171863651
(1R,2S)-1-amino-1-(3,4-difluorophenyl)propan-2-ol
CID 55272052
(1S)-1-amino-1-(3,4-difluorophenyl)propan-2-ol
CID 131002091
methyl 2-(3,4-difluorophenyl)-2-(ethylamino)acetate
CID 60787024
(1R,2S)-1,2-bis(3,4-difluorophenyl)ethane-1,2-diamine
CID 124654147
(1R,2R)-1-amino-1-(3,4-difluorophenyl)propan-2-ol;hydrochloride
CID 69010360
methyl (3R)-3-amino-3-(3,4-difluorophenyl)propanoate
CID 29059566
methyl (3S)-3-amino-3-(3,4-difluorophenyl)propanoate;hydrochloride
CID 171243036
methyl 3-amino-3-(3,4-difluorophenyl)-2,2-dimethylpropanoate
CID 116940287
methyl (3R)-3-(3,4-difluorophenyl)-3-hydroxypropanoate
CID 138605518
methyl 3-(4-fluorophenyl)-2,3-dihydroxypropanoate
CID 15056442
methyl 3-amino-2-hydroxy-3-thiophen-3-ylpropanoate
CID 19756647

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-3-amino-3-(3,4-difluorophenyl)-2-hydroxypropanoate?
The IUPAC name of methyl (2R,3S)-3-amino-3-(3,4-difluorophenyl)-2-hydroxypropanoate (CID 57167178) is methyl (2R,3S)-3-amino-3-(3,4-difluorophenyl)-2-hydroxypropanoate.
What is the SMILES notation for methyl (2R,3S)-3-amino-3-(3,4-difluorophenyl)-2-hydroxypropanoate?
The canonical SMILES for methyl (2R,3S)-3-amino-3-(3,4-difluorophenyl)-2-hydroxypropanoate is COC(=O)[C@H](O)[C@@H](N)c1ccc(F)c(F)c1.
What is the InChIKey of methyl (2R,3S)-3-amino-3-(3,4-difluorophenyl)-2-hydroxypropanoate?
The InChIKey is XIXMABVFPFWIOE-DTWKUNHWSA-N. The full InChI is InChI=1S/C10H11F2NO3/c1-16-10(15)9(14)8(13)5-2-3-6(11)7(12)4-5/h2-4,8-9,14H,13H2,1H3/t8-,9+/m0/s1.
What are the key properties of methyl (2R,3S)-3-amino-3-(3,4-difluorophenyl)-2-hydroxypropanoate?
methyl (2R,3S)-3-amino-3-(3,4-difluorophenyl)-2-hydroxypropanoate has a molecular weight of 231.20 g/mol, XLogP of 0.50, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-3-amino-3-(3,4-difluorophenyl)-2-hydroxypropanoate is sourced from PubChem (CID 57167178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).