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

C11H13F2NO2 — CID 66096205

IUPACmethyl 4-amino-3-(2,3-difluorophenyl)butanoate
SMILESCOC(=O)CC(CN)c1cccc(F)c1F
InChIInChI=1S/C11H13F2NO2/c1-16-10(15)5-7(6-14)8-3-2-4-9(12)11(8)13/h2-4,7H,5-6,14H2,1H3
InChIKeyZJIJHPFKNIPAMS-UHFFFAOYSA-N
MW229.23 g/mol
LogP1.57
Rot. Bonds4

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

methyl 4-amino-3-(2,3-difluorophenyl)butanoate (PubChem CID 66096205) has the molecular formula C11H13F2NO2 and a molecular weight of 229.23 g/mol. Its IUPAC name is methyl 4-amino-3-(2,3-difluorophenyl)butanoate.

Molecular Properties

Compound Namemethyl 4-amino-3-(2,3-difluorophenyl)butanoate
PubChem CID66096205
Molecular FormulaC11H13F2NO2
Molecular Weight229.23 g/mol
Exact Mass229.09
IUPAC Namemethyl 4-amino-3-(2,3-difluorophenyl)butanoate
SMILESCOC(=O)CC(CN)c1cccc(F)c1F
InChIInChI=1S/C11H13F2NO2/c1-16-10(15)5-7(6-14)8-3-2-4-9(12)11(8)13/h2-4,7H,5-6,14H2,1H3
InChIKeyZJIJHPFKNIPAMS-UHFFFAOYSA-N
XLogP1.57
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-amino-3-(2,3-difluorophenyl)propanoate
CID 63668898
methyl (3R)-4-fluoro-3-(2-fluorophenyl)butanoate
CID 162412493
methyl 4-amino-3-[2-(difluoromethoxy)phenyl]butanoate
CID 66098301
2-(2,3-difluorophenyl)butan-1-amine
CID 130760393
2-(2,3-difluorophenyl)-N'-methylpropane-1,3-diamine
CID 20546582
methyl 4-amino-3-quinolin-8-ylbutanoate
CID 66098918
methyl 3-(2,3-difluorophenyl)-2,3-dihydroxypropanoate
CID 171863644
methyl (3R)-3-amino-3-(3-fluoro-2-methylphenyl)propanoate;hydrochloride
CID 171247663
methyl (3R)-4-amino-3-phenylbutanoate
CID 13314421
methyl 3-oxobutanoate;1,2,3-trifluorobenzene
CID 157368457
methyl 4-amino-3-phenylbutanoate;hydrochloride
CID 68748102
(3R)-4-amino-3-(2-fluorophenyl)butanoic acid
CID 55275306

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-(2,3-difluorophenyl)butanoate?
The IUPAC name of methyl 4-amino-3-(2,3-difluorophenyl)butanoate (CID 66096205) is methyl 4-amino-3-(2,3-difluorophenyl)butanoate.
What is the SMILES notation for methyl 4-amino-3-(2,3-difluorophenyl)butanoate?
The canonical SMILES for methyl 4-amino-3-(2,3-difluorophenyl)butanoate is COC(=O)CC(CN)c1cccc(F)c1F.
What is the InChIKey of methyl 4-amino-3-(2,3-difluorophenyl)butanoate?
The InChIKey is ZJIJHPFKNIPAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO2/c1-16-10(15)5-7(6-14)8-3-2-4-9(12)11(8)13/h2-4,7H,5-6,14H2,1H3.
What are the key properties of methyl 4-amino-3-(2,3-difluorophenyl)butanoate?
methyl 4-amino-3-(2,3-difluorophenyl)butanoate has a molecular weight of 229.23 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-(2,3-difluorophenyl)butanoate is sourced from PubChem (CID 66096205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).