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

C10H11F2NO3 — CID 20668597

IUPACmethyl 3-amino-3-(3,4-difluorophenyl)-2-hydroxypropanoate
SMILESCOC(=O)C(O)C(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
InChIKeyXIXMABVFPFWIOE-UHFFFAOYSA-N
MW231.20 g/mol
LogP0.50
Rot. Bonds3

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

methyl 3-amino-3-(3,4-difluorophenyl)-2-hydroxypropanoate (PubChem CID 20668597) has the molecular formula C10H11F2NO3 and a molecular weight of 231.20 g/mol. Its IUPAC name is methyl 3-amino-3-(3,4-difluorophenyl)-2-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 3-amino-3-(3,4-difluorophenyl)-2-hydroxypropanoate
PubChem CID20668597
Molecular FormulaC10H11F2NO3
Molecular Weight231.20 g/mol
Exact Mass231.07
IUPAC Namemethyl 3-amino-3-(3,4-difluorophenyl)-2-hydroxypropanoate
SMILESCOC(=O)C(O)C(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
InChIKeyXIXMABVFPFWIOE-UHFFFAOYSA-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

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 methyl 3-amino-3-(3,4-difluorophenyl)-2-hydroxypropanoate?
The IUPAC name of methyl 3-amino-3-(3,4-difluorophenyl)-2-hydroxypropanoate (CID 20668597) is methyl 3-amino-3-(3,4-difluorophenyl)-2-hydroxypropanoate.
What is the SMILES notation for methyl 3-amino-3-(3,4-difluorophenyl)-2-hydroxypropanoate?
The canonical SMILES for methyl 3-amino-3-(3,4-difluorophenyl)-2-hydroxypropanoate is COC(=O)C(O)C(N)c1ccc(F)c(F)c1.
What is the InChIKey of methyl 3-amino-3-(3,4-difluorophenyl)-2-hydroxypropanoate?
The InChIKey is XIXMABVFPFWIOE-UHFFFAOYSA-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.
What are the key properties of methyl 3-amino-3-(3,4-difluorophenyl)-2-hydroxypropanoate?
methyl 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 3-amino-3-(3,4-difluorophenyl)-2-hydroxypropanoate is sourced from PubChem (CID 20668597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).