ethyl 4-(3,4-difluorophenoxy)-2-(methylamino)butanoate

C13H17F2NO3 — CID 63035662

IUPACethyl 4-(3,4-difluorophenoxy)-2-(methylamino)butanoate
SMILESCCOC(=O)C(CCOc1ccc(F)c(F)c1)NC
InChIInChI=1S/C13H17F2NO3/c1-3-18-13(17)12(16-2)6-7-19-9-4-5-10(14)11(15)8-9/h4-5,8,12,16H,3,6-7H2,1-2H3
InChIKeyDIXWPVDHACJIDW-UHFFFAOYSA-N
MW273.28 g/mol
LogP1.88
Rot. Bonds7

About ethyl 4-(3,4-difluorophenoxy)-2-(methylamino)butanoate

ethyl 4-(3,4-difluorophenoxy)-2-(methylamino)butanoate (PubChem CID 63035662) has the molecular formula C13H17F2NO3 and a molecular weight of 273.28 g/mol. Its IUPAC name is ethyl 4-(3,4-difluorophenoxy)-2-(methylamino)butanoate.

Molecular Properties

Compound Nameethyl 4-(3,4-difluorophenoxy)-2-(methylamino)butanoate
PubChem CID63035662
Molecular FormulaC13H17F2NO3
Molecular Weight273.28 g/mol
Exact Mass273.12
IUPAC Nameethyl 4-(3,4-difluorophenoxy)-2-(methylamino)butanoate
SMILESCCOC(=O)C(CCOc1ccc(F)c(F)c1)NC
InChIInChI=1S/C13H17F2NO3/c1-3-18-13(17)12(16-2)6-7-19-9-4-5-10(14)11(15)8-9/h4-5,8,12,16H,3,6-7H2,1-2H3
InChIKeyDIXWPVDHACJIDW-UHFFFAOYSA-N
XLogP1.88
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-fluoro-4-methylphenoxy)-2-(methylamino)butanamide
CID 107170389
ethyl 4-(3-fluoro-4-methylphenoxy)-2-(propan-2-ylamino)butanoate
CID 107170470
ethyl 4-[3-(dimethylamino)phenoxy]-2-(methylamino)butanoate
CID 63040178
methyl 4-(3-fluorophenoxy)-2-(methylamino)butanoate
CID 63040092
2-(cyclopropylamino)-4-(3,4-difluorophenoxy)butanamide
CID 63035661
methyl 4-(3,5-difluorophenoxy)-2-(methylamino)butanoate
CID 63033556
methyl 2-(methylamino)-4-naphthalen-2-yloxybutanoate
CID 63041601
ethyl 2-(methylamino)-4-(2,3,5-trimethylphenoxy)butanoate
CID 63039742
methyl 4-(2,5-difluorophenoxy)-2-(methylamino)butanoate
CID 63269811
ethyl (2S)-2-(3,4-difluorophenyl)-2-(methylamino)acetate
CID 51888823
ethyl 2-(ethylamino)-4-(3-methylphenoxy)butanoate
CID 63041210
[4-[(1S)-3-(3,4-difluorophenoxy)-1-(methylamino)propyl]phenyl] N,N-dimethylcarbamate
CID 68819436

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3,4-difluorophenoxy)-2-(methylamino)butanoate?
The IUPAC name of ethyl 4-(3,4-difluorophenoxy)-2-(methylamino)butanoate (CID 63035662) is ethyl 4-(3,4-difluorophenoxy)-2-(methylamino)butanoate.
What is the SMILES notation for ethyl 4-(3,4-difluorophenoxy)-2-(methylamino)butanoate?
The canonical SMILES for ethyl 4-(3,4-difluorophenoxy)-2-(methylamino)butanoate is CCOC(=O)C(CCOc1ccc(F)c(F)c1)NC.
What is the InChIKey of ethyl 4-(3,4-difluorophenoxy)-2-(methylamino)butanoate?
The InChIKey is DIXWPVDHACJIDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO3/c1-3-18-13(17)12(16-2)6-7-19-9-4-5-10(14)11(15)8-9/h4-5,8,12,16H,3,6-7H2,1-2H3.
What are the key properties of ethyl 4-(3,4-difluorophenoxy)-2-(methylamino)butanoate?
ethyl 4-(3,4-difluorophenoxy)-2-(methylamino)butanoate has a molecular weight of 273.28 g/mol, XLogP of 1.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,4-difluorophenoxy)-2-(methylamino)butanoate is sourced from PubChem (CID 63035662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).