methyl 4-(3,5-difluorophenoxy)-2-(methylamino)butanoate

C12H15F2NO3 — CID 63033556

IUPACmethyl 4-(3,5-difluorophenoxy)-2-(methylamino)butanoate
SMILESCNC(CCOc1cc(F)cc(F)c1)C(=O)OC
InChIInChI=1S/C12H15F2NO3/c1-15-11(12(16)17-2)3-4-18-10-6-8(13)5-9(14)7-10/h5-7,11,15H,3-4H2,1-2H3
InChIKeyRVGOCHIZMKGCQQ-UHFFFAOYSA-N
MW259.25 g/mol
LogP1.49
Rot. Bonds6

About methyl 4-(3,5-difluorophenoxy)-2-(methylamino)butanoate

methyl 4-(3,5-difluorophenoxy)-2-(methylamino)butanoate (PubChem CID 63033556) has the molecular formula C12H15F2NO3 and a molecular weight of 259.25 g/mol. Its IUPAC name is methyl 4-(3,5-difluorophenoxy)-2-(methylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-(3,5-difluorophenoxy)-2-(methylamino)butanoate
PubChem CID63033556
Molecular FormulaC12H15F2NO3
Molecular Weight259.25 g/mol
Exact Mass259.10
IUPAC Namemethyl 4-(3,5-difluorophenoxy)-2-(methylamino)butanoate
SMILESCNC(CCOc1cc(F)cc(F)c1)C(=O)OC
InChIInChI=1S/C12H15F2NO3/c1-15-11(12(16)17-2)3-4-18-10-6-8(13)5-9(14)7-10/h5-7,11,15H,3-4H2,1-2H3
InChIKeyRVGOCHIZMKGCQQ-UHFFFAOYSA-N
XLogP1.49
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.25
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(3-fluorophenoxy)-2-(methylamino)butanoate
CID 63040092
methyl 4-(3,5-difluorophenoxy)-2-(ethylamino)butanoate
CID 63033189
methyl (2R)-2-(methylamino)-4-phenoxybutanoate
CID 165124826
methyl 4-(2,4-difluorophenoxy)-2-(methylamino)butanoate
CID 63039133
methyl 4-(2,5-difluorophenoxy)-2-(methylamino)butanoate
CID 63269811
methyl 2-(methylamino)-4-naphthalen-2-yloxybutanoate
CID 63041601
methyl 4-[4-(hydroxymethyl)phenoxy]-2-(methylamino)butanoate
CID 63041495
methyl 4-(4-tert-butylphenoxy)-2-(methylamino)butanoate
CID 63040301
4-(3-fluorophenoxy)-2-(methylamino)butanoic acid
CID 63040093
4-(3,5-dimethylphenoxy)-2-(methylamino)butanamide
CID 63040857
ethyl 4-(3,4-difluorophenoxy)-2-(methylamino)butanoate
CID 63035662
methyl 4-(2,5-difluoro-4-nitrophenoxy)-2-(methylamino)butanoate
CID 63599736

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,5-difluorophenoxy)-2-(methylamino)butanoate?
The IUPAC name of methyl 4-(3,5-difluorophenoxy)-2-(methylamino)butanoate (CID 63033556) is methyl 4-(3,5-difluorophenoxy)-2-(methylamino)butanoate.
What is the SMILES notation for methyl 4-(3,5-difluorophenoxy)-2-(methylamino)butanoate?
The canonical SMILES for methyl 4-(3,5-difluorophenoxy)-2-(methylamino)butanoate is CNC(CCOc1cc(F)cc(F)c1)C(=O)OC.
What is the InChIKey of methyl 4-(3,5-difluorophenoxy)-2-(methylamino)butanoate?
The InChIKey is RVGOCHIZMKGCQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO3/c1-15-11(12(16)17-2)3-4-18-10-6-8(13)5-9(14)7-10/h5-7,11,15H,3-4H2,1-2H3.
What are the key properties of methyl 4-(3,5-difluorophenoxy)-2-(methylamino)butanoate?
methyl 4-(3,5-difluorophenoxy)-2-(methylamino)butanoate has a molecular weight of 259.25 g/mol, XLogP of 1.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,5-difluorophenoxy)-2-(methylamino)butanoate is sourced from PubChem (CID 63033556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).