methyl 4-[[2-(2,4-difluorophenoxy)acetyl]-methylamino]butanoate

C14H17F2NO4 — CID 60736752

IUPACmethyl 4-[[2-(2,4-difluorophenoxy)acetyl]-methylamino]butanoate
SMILESCOC(=O)CCCN(C)C(=O)COc1ccc(F)cc1F
InChIInChI=1S/C14H17F2NO4/c1-17(7-3-4-14(19)20-2)13(18)9-21-12-6-5-10(15)8-11(12)16/h5-6,8H,3-4,7,9H2,1-2H3
InChIKeyIVVOVHBLJADQOW-UHFFFAOYSA-N
MW301.29 g/mol
LogP1.76
Rot. Bonds7

About methyl 4-[[2-(2,4-difluorophenoxy)acetyl]-methylamino]butanoate

methyl 4-[[2-(2,4-difluorophenoxy)acetyl]-methylamino]butanoate (PubChem CID 60736752) has the molecular formula C14H17F2NO4 and a molecular weight of 301.29 g/mol. Its IUPAC name is methyl 4-[[2-(2,4-difluorophenoxy)acetyl]-methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[2-(2,4-difluorophenoxy)acetyl]-methylamino]butanoate
PubChem CID60736752
Molecular FormulaC14H17F2NO4
Molecular Weight301.29 g/mol
Exact Mass301.11
IUPAC Namemethyl 4-[[2-(2,4-difluorophenoxy)acetyl]-methylamino]butanoate
SMILESCOC(=O)CCCN(C)C(=O)COc1ccc(F)cc1F
InChIInChI=1S/C14H17F2NO4/c1-17(7-3-4-14(19)20-2)13(18)9-21-12-6-5-10(15)8-11(12)16/h5-6,8H,3-4,7,9H2,1-2H3
InChIKeyIVVOVHBLJADQOW-UHFFFAOYSA-N
XLogP1.76
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.29
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[[2-(2-chloro-4-fluorophenoxy)acetyl]-methylamino]butanoate
CID 60714443
methyl 2-(2,4-difluorophenoxy)acetate
CID 23434554
methyl 4-[[2-(2,4-difluorophenyl)sulfanylacetyl]-methylamino]butanoate
CID 60714284
4-[[2-(2-fluorophenoxy)acetyl]-methylamino]butanoic acid
CID 43092345
3-[[2-(2,4-difluorophenoxy)acetyl]-ethylamino]propanoic acid
CID 61007298
methyl 4-[[2-(4-iodophenoxy)acetyl]-methylamino]butanoate
CID 134033355
methyl 4-[(4-fluoro-3-methoxybenzoyl)-methylamino]butanoate
CID 80980046
methyl 4-[[2-(4-chloro-3-methylphenoxy)acetyl]-methylamino]butanoate
CID 60714425
3-[[2-(2,4-difluorophenoxy)acetyl]-(2-methylpropyl)amino]propanoic acid
CID 119190401
methyl 3-[[2-(2-bromo-4-methylphenoxy)acetyl]-methylamino]propanoate
CID 61031824
2-[4-(2,4-difluorophenoxy)butanoyl-methylamino]acetic acid
CID 119172006
methyl 7-[3-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]heptanoate
CID 139937357

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(2,4-difluorophenoxy)acetyl]-methylamino]butanoate?
The IUPAC name of methyl 4-[[2-(2,4-difluorophenoxy)acetyl]-methylamino]butanoate (CID 60736752) is methyl 4-[[2-(2,4-difluorophenoxy)acetyl]-methylamino]butanoate.
What is the SMILES notation for methyl 4-[[2-(2,4-difluorophenoxy)acetyl]-methylamino]butanoate?
The canonical SMILES for methyl 4-[[2-(2,4-difluorophenoxy)acetyl]-methylamino]butanoate is COC(=O)CCCN(C)C(=O)COc1ccc(F)cc1F.
What is the InChIKey of methyl 4-[[2-(2,4-difluorophenoxy)acetyl]-methylamino]butanoate?
The InChIKey is IVVOVHBLJADQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO4/c1-17(7-3-4-14(19)20-2)13(18)9-21-12-6-5-10(15)8-11(12)16/h5-6,8H,3-4,7,9H2,1-2H3.
What are the key properties of methyl 4-[[2-(2,4-difluorophenoxy)acetyl]-methylamino]butanoate?
methyl 4-[[2-(2,4-difluorophenoxy)acetyl]-methylamino]butanoate has a molecular weight of 301.29 g/mol, XLogP of 1.76, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(2,4-difluorophenoxy)acetyl]-methylamino]butanoate is sourced from PubChem (CID 60736752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).