methyl 2-(dimethylamino)-3-(2-fluoro-5-methylphenyl)propanoate

C13H18FNO2 — CID 58036872

IUPACmethyl 2-(dimethylamino)-3-(2-fluoro-5-methylphenyl)propanoate
SMILESCOC(=O)C(Cc1cc(C)ccc1F)N(C)C
InChIInChI=1S/C13H18FNO2/c1-9-5-6-11(14)10(7-9)8-12(15(2)3)13(16)17-4/h5-7,12H,8H2,1-4H3
InChIKeyVMEUZFOLXWWHDM-UHFFFAOYSA-N
MW239.29 g/mol
LogP1.78
Rot. Bonds4

About methyl 2-(dimethylamino)-3-(2-fluoro-5-methylphenyl)propanoate

methyl 2-(dimethylamino)-3-(2-fluoro-5-methylphenyl)propanoate (PubChem CID 58036872) has the molecular formula C13H18FNO2 and a molecular weight of 239.29 g/mol. Its IUPAC name is methyl 2-(dimethylamino)-3-(2-fluoro-5-methylphenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-(dimethylamino)-3-(2-fluoro-5-methylphenyl)propanoate
PubChem CID58036872
Molecular FormulaC13H18FNO2
Molecular Weight239.29 g/mol
Exact Mass239.13
IUPAC Namemethyl 2-(dimethylamino)-3-(2-fluoro-5-methylphenyl)propanoate
SMILESCOC(=O)C(Cc1cc(C)ccc1F)N(C)C
InChIInChI=1S/C13H18FNO2/c1-9-5-6-11(14)10(7-9)8-12(15(2)3)13(16)17-4/h5-7,12H,8H2,1-4H3
InChIKeyVMEUZFOLXWWHDM-UHFFFAOYSA-N
XLogP1.78
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(dimethylamino)-3-(2-fluoro-4,5-dimethylphenyl)propanoate
CID 58382788
methyl 2-(dimethylamino)-3-(5-methyl-2-methyliodanuidylphenyl)propanoate
CID 76670037
methyl 2-(dimethylamino)-3-(2-fluoro-4,5-dimethylphenyl)propanoate;methyl 2-(dimethylamino)-3-(2-fluoro-3-methylphenyl)propanoate;methyl 2-(dimethylamino)-3-(2-fluoro-4-methylphenyl)propanoate;methyl 2-(dimethylamino)-3-(2-fluoro-5-methylphenyl)propanoate;methyl 2-(dimethylamino)-3-(3-fluoro-4-methylphenyl)propanoate;methyl 2-(dimethylamino)-3-(4-fluoro-3-methylphenyl)propanoate
CID 158818708
methyl (2R)-2-(dimethylamino)-3-(2,3,4-trimethylphenyl)propanoate
CID 70617449
methyl 3-[(2-fluoro-5-methylphenyl)methylsulfonyl]-2-methylpropanoate
CID 166235869
methyl 3-(5-bromo-2-fluorophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 77237029
methyl (2S)-3-(5-bromo-2-fluorophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 67186122
tert-butyl (2S)-3-(2-fluoro-5-methylphenyl)-2-methylpropanoate
CID 166490305
3-[(2-fluoro-5-methylphenyl)methyl-methylamino]propanoic acid
CID 106835027
methyl (2S)-2-amino-3-(2-fluoro-4-methylphenyl)propanoate;hydrochloride
CID 146160453
dimethyl 2-[(2,5-dimethylphenyl)methyl]propanedioate
CID 94268846
methyl 3-amino-3-(2-fluoro-5-methylphenyl)propanoate
CID 103846565

Frequently Asked Questions

What is the IUPAC name of methyl 2-(dimethylamino)-3-(2-fluoro-5-methylphenyl)propanoate?
The IUPAC name of methyl 2-(dimethylamino)-3-(2-fluoro-5-methylphenyl)propanoate (CID 58036872) is methyl 2-(dimethylamino)-3-(2-fluoro-5-methylphenyl)propanoate.
What is the SMILES notation for methyl 2-(dimethylamino)-3-(2-fluoro-5-methylphenyl)propanoate?
The canonical SMILES for methyl 2-(dimethylamino)-3-(2-fluoro-5-methylphenyl)propanoate is COC(=O)C(Cc1cc(C)ccc1F)N(C)C.
What is the InChIKey of methyl 2-(dimethylamino)-3-(2-fluoro-5-methylphenyl)propanoate?
The InChIKey is VMEUZFOLXWWHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2/c1-9-5-6-11(14)10(7-9)8-12(15(2)3)13(16)17-4/h5-7,12H,8H2,1-4H3.
What are the key properties of methyl 2-(dimethylamino)-3-(2-fluoro-5-methylphenyl)propanoate?
methyl 2-(dimethylamino)-3-(2-fluoro-5-methylphenyl)propanoate has a molecular weight of 239.29 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(dimethylamino)-3-(2-fluoro-5-methylphenyl)propanoate is sourced from PubChem (CID 58036872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).