methyl (2S)-2-(2,5-difluorophenyl)-2-[2-methoxyethyl(methyl)amino]acetate

C13H17F2NO3 — CID 95258293

IUPACmethyl (2S)-2-(2,5-difluorophenyl)-2-[2-methoxyethyl(methyl)amino]acetate
SMILESCOCCN(C)[C@H](C(=O)OC)c1cc(F)ccc1F
InChIInChI=1S/C13H17F2NO3/c1-16(6-7-18-2)12(13(17)19-3)10-8-9(14)4-5-11(10)15/h4-5,8,12H,6-7H2,1-3H3/t12-/m0/s1
InChIKeyLXSZKCNRCGDEFG-LBPRGKRZSA-N
MW273.28 g/mol
LogP1.76
Rot. Bonds6

About methyl (2S)-2-(2,5-difluorophenyl)-2-[2-methoxyethyl(methyl)amino]acetate

methyl (2S)-2-(2,5-difluorophenyl)-2-[2-methoxyethyl(methyl)amino]acetate (PubChem CID 95258293) has the molecular formula C13H17F2NO3 and a molecular weight of 273.28 g/mol. Its IUPAC name is methyl (2S)-2-(2,5-difluorophenyl)-2-[2-methoxyethyl(methyl)amino]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-(2,5-difluorophenyl)-2-[2-methoxyethyl(methyl)amino]acetate
PubChem CID95258293
Molecular FormulaC13H17F2NO3
Molecular Weight273.28 g/mol
Exact Mass273.12
IUPAC Namemethyl (2S)-2-(2,5-difluorophenyl)-2-[2-methoxyethyl(methyl)amino]acetate
SMILESCOCCN(C)[C@H](C(=O)OC)c1cc(F)ccc1F
InChIInChI=1S/C13H17F2NO3/c1-16(6-7-18-2)12(13(17)19-3)10-8-9(14)4-5-11(10)15/h4-5,8,12H,6-7H2,1-3H3/t12-/m0/s1
InChIKeyLXSZKCNRCGDEFG-LBPRGKRZSA-N
XLogP1.76
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-(4-fluorophenyl)-2-[2-methoxyethyl(methyl)amino]acetate
CID 95276021
methyl (2S)-2-(2,5-difluorophenyl)-2-[dimethylsulfamoyl(methyl)amino]acetate
CID 95277206
1-(2,5-difluorophenyl)-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine
CID 107520054
methyl (2S)-2-amino-2-(2,5-difluorophenyl)acetate
CID 51888842
methyl 2-(2,5-difluorophenyl)propanoate
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1-(2,5-difluorophenyl)-1-(dimethylamino)propan-2-one
CID 116859934
1-(2,5-difluorophenyl)-2-[3-methoxypropyl(methyl)amino]ethanol
CID 110908139
methyl (2S)-3-[[(1S)-1-(2,5-difluorophenyl)ethyl]-methylsulfamoyl]-2-methylpropanoate
CID 124588411
2-amino-2-(2,5-difluorophenyl)-N-methylacetohydrazide
CID 116848922
methyl (3R)-3-amino-3-(2,5-difluorophenyl)propanoate;hydrochloride
CID 171247795
methyl 2-(2,5-difluorophenyl)-2-(prop-2-ynylamino)acetate
CID 55063341
methyl 2-(2,5-difluorophenyl)-2-(2,2,2-trifluoroethylamino)acetate
CID 54892899

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(2,5-difluorophenyl)-2-[2-methoxyethyl(methyl)amino]acetate?
The IUPAC name of methyl (2S)-2-(2,5-difluorophenyl)-2-[2-methoxyethyl(methyl)amino]acetate (CID 95258293) is methyl (2S)-2-(2,5-difluorophenyl)-2-[2-methoxyethyl(methyl)amino]acetate.
What is the SMILES notation for methyl (2S)-2-(2,5-difluorophenyl)-2-[2-methoxyethyl(methyl)amino]acetate?
The canonical SMILES for methyl (2S)-2-(2,5-difluorophenyl)-2-[2-methoxyethyl(methyl)amino]acetate is COCCN(C)[C@H](C(=O)OC)c1cc(F)ccc1F.
What is the InChIKey of methyl (2S)-2-(2,5-difluorophenyl)-2-[2-methoxyethyl(methyl)amino]acetate?
The InChIKey is LXSZKCNRCGDEFG-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H17F2NO3/c1-16(6-7-18-2)12(13(17)19-3)10-8-9(14)4-5-11(10)15/h4-5,8,12H,6-7H2,1-3H3/t12-/m0/s1.
What are the key properties of methyl (2S)-2-(2,5-difluorophenyl)-2-[2-methoxyethyl(methyl)amino]acetate?
methyl (2S)-2-(2,5-difluorophenyl)-2-[2-methoxyethyl(methyl)amino]acetate has a molecular weight of 273.28 g/mol, XLogP of 1.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(2,5-difluorophenyl)-2-[2-methoxyethyl(methyl)amino]acetate is sourced from PubChem (CID 95258293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).