methyl 2-[3-(3,4-difluorophenyl)propanoyl-methylamino]acetate

C13H15F2NO3 — CID 43431151

IUPACmethyl 2-[3-(3,4-difluorophenyl)propanoyl-methylamino]acetate
SMILESCOC(=O)CN(C)C(=O)CCc1ccc(F)c(F)c1
InChIInChI=1S/C13H15F2NO3/c1-16(8-13(18)19-2)12(17)6-4-9-3-5-10(14)11(15)7-9/h3,5,7H,4,6,8H2,1-2H3
InChIKeyHZONUIMWEZUDHM-UHFFFAOYSA-N
MW271.26 g/mol
LogP1.53
Rot. Bonds5

About methyl 2-[3-(3,4-difluorophenyl)propanoyl-methylamino]acetate

methyl 2-[3-(3,4-difluorophenyl)propanoyl-methylamino]acetate (PubChem CID 43431151) has the molecular formula C13H15F2NO3 and a molecular weight of 271.26 g/mol. Its IUPAC name is methyl 2-[3-(3,4-difluorophenyl)propanoyl-methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(3,4-difluorophenyl)propanoyl-methylamino]acetate
PubChem CID43431151
Molecular FormulaC13H15F2NO3
Molecular Weight271.26 g/mol
Exact Mass271.10
IUPAC Namemethyl 2-[3-(3,4-difluorophenyl)propanoyl-methylamino]acetate
SMILESCOC(=O)CN(C)C(=O)CCc1ccc(F)c(F)c1
InChIInChI=1S/C13H15F2NO3/c1-16(8-13(18)19-2)12(17)6-4-9-3-5-10(14)11(15)7-9/h3,5,7H,4,6,8H2,1-2H3
InChIKeyHZONUIMWEZUDHM-UHFFFAOYSA-N
XLogP1.53
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.26
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[3-(3-chloro-4-methylphenyl)propanoyl-methylamino]acetate
CID 43409176
methyl 2-[3-(3-chloro-4-methoxyphenyl)propanoyl-methylamino]acetate
CID 60713044
methyl 3-[2-(3,4-difluorophenyl)ethyl-methylamino]propanoate
CID 115232572
methyl 2-[(3,4-difluorophenyl)methyl-methylamino]acetate
CID 78912327
methyl 2-[methyl(3-pyridin-4-ylpropanoyl)amino]acetate
CID 112729455
ethyl 2-[3-(3,4-difluorophenyl)propanoyl-ethylamino]acetate
CID 61011840
methyl 2-[[2-(4-fluorophenyl)acetyl]-methylamino]acetate
CID 43407385
N-[2-(3,4-difluorophenyl)ethyl]-N-methyl-4-oxopentanamide
CID 115176980
3-(3,4-difluorophenyl)-N,N-dipropylpropanamide
CID 86929569
3-(3-fluoro-4-methoxyphenyl)-N-(2-hydroxyethyl)-N-methylpropanamide
CID 110886057
methyl 2-[3-(2-hydroxyphenyl)propanoyl-methylamino]acetate
CID 43409761
3-(3,4-difluorophenyl)-N-ethyl-N-(2-methylprop-2-enyl)propanamide
CID 86929550

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(3,4-difluorophenyl)propanoyl-methylamino]acetate?
The IUPAC name of methyl 2-[3-(3,4-difluorophenyl)propanoyl-methylamino]acetate (CID 43431151) is methyl 2-[3-(3,4-difluorophenyl)propanoyl-methylamino]acetate.
What is the SMILES notation for methyl 2-[3-(3,4-difluorophenyl)propanoyl-methylamino]acetate?
The canonical SMILES for methyl 2-[3-(3,4-difluorophenyl)propanoyl-methylamino]acetate is COC(=O)CN(C)C(=O)CCc1ccc(F)c(F)c1.
What is the InChIKey of methyl 2-[3-(3,4-difluorophenyl)propanoyl-methylamino]acetate?
The InChIKey is HZONUIMWEZUDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO3/c1-16(8-13(18)19-2)12(17)6-4-9-3-5-10(14)11(15)7-9/h3,5,7H,4,6,8H2,1-2H3.
What are the key properties of methyl 2-[3-(3,4-difluorophenyl)propanoyl-methylamino]acetate?
methyl 2-[3-(3,4-difluorophenyl)propanoyl-methylamino]acetate has a molecular weight of 271.26 g/mol, XLogP of 1.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(3,4-difluorophenyl)propanoyl-methylamino]acetate is sourced from PubChem (CID 43431151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).