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

C79H110F6N6O12 — CID 158818708

IUPACmethyl 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
SMILESCOC(=O)C(Cc1cc(C)c(C)cc1F)N(C)C.COC(=O)C(Cc1cc(C)ccc1F)N(C)C.COC(=O)C(Cc1ccc(C)c(F)c1)N(C)C.COC(=O)C(Cc1ccc(C)cc1F)N(C)C.COC(=O)C(Cc1ccc(F)c(C)c1)N(C)C.COC(=O)C(Cc1cccc(C)c1F)N(C)C
InChIInChI=1S/C14H20FNO2.5C13H18FNO2/c1-9-6-11(12(15)7-10(9)2)8-13(16(3)4)14(17)18-5;1-9-7-10(5-6-11(9)14)8-12(15(2)3)13(16)17-4;1-9-5-6-10(7-11(9)14)8-12(15(2)3)13(16)17-4;1-9-5-6-11(14)10(7-9)8-12(15(2)3)13(16)17-4;1-9-5-6-10(11(14)7-9)8-12(15(2)3)13(16)17-4;1-9-6-5-7-10(12(9)14)8-11(15(2)3)13(16)17-4/h6-7,13H,8H2,1-5H3;4*5-7,12H,8H2,1-4H3;5-7,11H,8H2,1-4H3
InChIKeyIVPCFXCDYMYCBV-UHFFFAOYSA-N
MW1449.77 g/mol
LogP10.99
Rot. Bonds24

About 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

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 (PubChem CID 158818708) has the molecular formula C79H110F6N6O12 and a molecular weight of 1449.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID158818708
Molecular FormulaC79H110F6N6O12
Molecular Weight1449.77 g/mol
Exact Mass1448.81
IUPAC Namemethyl 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
SMILESCOC(=O)C(Cc1cc(C)c(C)cc1F)N(C)C.COC(=O)C(Cc1cc(C)ccc1F)N(C)C.COC(=O)C(Cc1ccc(C)c(F)c1)N(C)C.COC(=O)C(Cc1ccc(C)cc1F)N(C)C.COC(=O)C(Cc1ccc(F)c(C)c1)N(C)C.COC(=O)C(Cc1cccc(C)c1F)N(C)C
InChIInChI=1S/C14H20FNO2.5C13H18FNO2/c1-9-6-11(12(15)7-10(9)2)8-13(16(3)4)14(17)18-5;1-9-7-10(5-6-11(9)14)8-12(15(2)3)13(16)17-4;1-9-5-6-10(7-11(9)14)8-12(15(2)3)13(16)17-4;1-9-5-6-11(14)10(7-9)8-12(15(2)3)13(16)17-4;1-9-5-6-10(11(14)7-9)8-12(15(2)3)13(16)17-4;1-9-6-5-7-10(12(9)14)8-11(15(2)3)13(16)17-4/h6-7,13H,8H2,1-5H3;4*5-7,12H,8H2,1-4H3;5-7,11H,8H2,1-4H3
InChIKeyIVPCFXCDYMYCBV-UHFFFAOYSA-N
XLogP10.99
TPSA177.24 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds24
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001449.77
LogP ≤ 510.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

methyl 2-(dimethylamino)-3-(2-fluoro-5-methylphenyl)propanoate
CID 58036872
methyl 2-(dimethylamino)-3-(2-fluoro-4,5-dimethylphenyl)propanoate
CID 58382788
methyl (2R)-2-(dimethylamino)-3-(2,3,4-trimethylphenyl)propanoate
CID 70617449
methyl 2-(dimethylamino)-3-(5-methyl-2-methyliodanuidylphenyl)propanoate
CID 76670037
methyl 2-chloro-3-(3-fluoro-4-methylphenyl)propanoate
CID 83194568
methyl (2S)-2-amino-3-(2-fluoro-4-methylphenyl)propanoate;hydrochloride
CID 146160453
methyl (2S)-2-amino-3-(2-fluoro-3-methylphenyl)propanoate
CID 171238438
methyl 2-(aminomethyl)-3-(4-fluoro-3-methylphenyl)propanoate
CID 62121590
methyl (2R)-2-[(2-chloroacetyl)amino]-3-(4-fluoro-3-methylphenyl)propanoate
CID 69419081
methyl 4-amino-5-(3-fluoro-4-methylphenyl)pentanoate
CID 63644528
1-(2-fluoro-3-methylphenyl)-2-(2-methoxy-5-methylphenyl)ethanamine
CID 115826307
2-bromo-1-(3-fluoro-4-methylphenyl)-4-methylpentan-3-one
CID 62394983

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C(Cc1cc(C)c(C)cc1F)N(C)C.COC(=O)C(Cc1cc(C)ccc1F)N(C)C.COC(=O)C(Cc1ccc(C)c(F)c1)N(C)C.COC(=O)C(Cc1ccc(C)cc1F)N(C)C.COC(=O)C(Cc1ccc(F)c(C)c1)N(C)C.COC(=O)C(Cc1cccc(C)c1F)N(C)C.
What is the InChIKey of 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?
The InChIKey is IVPCFXCDYMYCBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO2.5C13H18FNO2/c1-9-6-11(12(15)7-10(9)2)8-13(16(3)4)14(17)18-5;1-9-7-10(5-6-11(9)14)8-12(15(2)3)13(16)17-4;1-9-5-6-10(7-11(9)14)8-12(15(2)3)13(16)17-4;1-9-5-6-11(14)10(7-9)8-12(15(2)3)13(16)17-4;1-9-5-6-10(11(14)7-9)8-12(15(2)3)13(16)17-4;1-9-6-5-7-10(12(9)14)8-11(15(2)3)13(16)17-4/h6-7,13H,8H2,1-5H3;4*5-7,12H,8H2,1-4H3;5-7,11H,8H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 1449.77 g/mol, XLogP of 10.99, 24 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158818708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).