methyl 2-(dimethylamino)-3-(2-fluoro-4,5-dimethylphenyl)propanoate

C14H20FNO2 — CID 58382788

IUPACmethyl 2-(dimethylamino)-3-(2-fluoro-4,5-dimethylphenyl)propanoate
SMILESCOC(=O)C(Cc1cc(C)c(C)cc1F)N(C)C
InChIInChI=1S/C14H20FNO2/c1-9-6-11(12(15)7-10(9)2)8-13(16(3)4)14(17)18-5/h6-7,13H,8H2,1-5H3
InChIKeyIOLJOUIDTXCEHP-UHFFFAOYSA-N
MW253.32 g/mol
LogP2.09
Rot. Bonds4

About methyl 2-(dimethylamino)-3-(2-fluoro-4,5-dimethylphenyl)propanoate

methyl 2-(dimethylamino)-3-(2-fluoro-4,5-dimethylphenyl)propanoate (PubChem CID 58382788) has the molecular formula C14H20FNO2 and a molecular weight of 253.32 g/mol. Its IUPAC name is methyl 2-(dimethylamino)-3-(2-fluoro-4,5-dimethylphenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-(dimethylamino)-3-(2-fluoro-4,5-dimethylphenyl)propanoate
PubChem CID58382788
Molecular FormulaC14H20FNO2
Molecular Weight253.32 g/mol
Exact Mass253.15
IUPAC Namemethyl 2-(dimethylamino)-3-(2-fluoro-4,5-dimethylphenyl)propanoate
SMILESCOC(=O)C(Cc1cc(C)c(C)cc1F)N(C)C
InChIInChI=1S/C14H20FNO2/c1-9-6-11(12(15)7-10(9)2)8-13(16(3)4)14(17)18-5/h6-7,13H,8H2,1-5H3
InChIKeyIOLJOUIDTXCEHP-UHFFFAOYSA-N
XLogP2.09
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(dimethylamino)-3-(2-fluoro-5-methylphenyl)propanoate
CID 58036872
methyl (2R)-2-(dimethylamino)-3-(2,3,4-trimethylphenyl)propanoate
CID 70617449
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 2-(dimethylamino)-3-(5-methyl-2-methyliodanuidylphenyl)propanoate
CID 76670037
2-amino-3-(2-fluoro-5-methoxycarbonyl-4-methylphenyl)propanoic acid
CID 117390645
ethyl 3-(2-fluoro-4,5-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 158487425
methyl (2S)-3-(5-bromo-2-fluorophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 67186122
methyl 2-(2-fluoro-4-hydroxy-5-methylphenyl)acetate
CID 131424845
methyl (2R)-2-amino-3-(5-amino-2,4-difluorophenyl)propanoate
CID 171238194
methyl 2-(dimethylamino)butanoate
CID 14644900
methyl (2R)-2-amino-3-(3,5-difluoro-2-hydroxyphenyl)propanoate
CID 171238105
methyl 3-methyl-2-[(2,4,5-trimethylphenyl)methyl]butanoate
CID 116931426

Frequently Asked Questions

What is the IUPAC name of methyl 2-(dimethylamino)-3-(2-fluoro-4,5-dimethylphenyl)propanoate?
The IUPAC name of methyl 2-(dimethylamino)-3-(2-fluoro-4,5-dimethylphenyl)propanoate (CID 58382788) is methyl 2-(dimethylamino)-3-(2-fluoro-4,5-dimethylphenyl)propanoate.
What is the SMILES notation for methyl 2-(dimethylamino)-3-(2-fluoro-4,5-dimethylphenyl)propanoate?
The canonical SMILES for methyl 2-(dimethylamino)-3-(2-fluoro-4,5-dimethylphenyl)propanoate is COC(=O)C(Cc1cc(C)c(C)cc1F)N(C)C.
What is the InChIKey of methyl 2-(dimethylamino)-3-(2-fluoro-4,5-dimethylphenyl)propanoate?
The InChIKey is IOLJOUIDTXCEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO2/c1-9-6-11(12(15)7-10(9)2)8-13(16(3)4)14(17)18-5/h6-7,13H,8H2,1-5H3.
What are the key properties of methyl 2-(dimethylamino)-3-(2-fluoro-4,5-dimethylphenyl)propanoate?
methyl 2-(dimethylamino)-3-(2-fluoro-4,5-dimethylphenyl)propanoate has a molecular weight of 253.32 g/mol, XLogP of 2.09, 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-4,5-dimethylphenyl)propanoate is sourced from PubChem (CID 58382788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).