methyl 4-amino-3-(2,4-difluorophenyl)pentanoate

C12H15F2NO2 — CID 66096858

IUPACmethyl 4-amino-3-(2,4-difluorophenyl)pentanoate
SMILESCOC(=O)CC(c1ccc(F)cc1F)C(C)N
InChIInChI=1S/C12H15F2NO2/c1-7(15)10(6-12(16)17-2)9-4-3-8(13)5-11(9)14/h3-5,7,10H,6,15H2,1-2H3
InChIKeyRMFPJFACJIWRHR-UHFFFAOYSA-N
MW243.25 g/mol
LogP1.96
Rot. Bonds4

About methyl 4-amino-3-(2,4-difluorophenyl)pentanoate

methyl 4-amino-3-(2,4-difluorophenyl)pentanoate (PubChem CID 66096858) has the molecular formula C12H15F2NO2 and a molecular weight of 243.25 g/mol. Its IUPAC name is methyl 4-amino-3-(2,4-difluorophenyl)pentanoate.

Molecular Properties

Compound Namemethyl 4-amino-3-(2,4-difluorophenyl)pentanoate
PubChem CID66096858
Molecular FormulaC12H15F2NO2
Molecular Weight243.25 g/mol
Exact Mass243.11
IUPAC Namemethyl 4-amino-3-(2,4-difluorophenyl)pentanoate
SMILESCOC(=O)CC(c1ccc(F)cc1F)C(C)N
InChIInChI=1S/C12H15F2NO2/c1-7(15)10(6-12(16)17-2)9-4-3-8(13)5-11(9)14/h3-5,7,10H,6,15H2,1-2H3
InChIKeyRMFPJFACJIWRHR-UHFFFAOYSA-N
XLogP1.96
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.25
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-(2,4-difluorophenyl)-3,4-dihydroxybutanoate
CID 171895163
methyl (3S)-3-amino-3-(4-fluoro-2-methoxyphenyl)propanoate
CID 171243535
methyl 3-(2,4-difluorophenyl)-3-(ethylamino)propanoate
CID 65234652
methyl 5-amino-5-(2,4-difluorophenyl)pentanoate
CID 54927803
methyl (3R)-3-amino-3-(2,5-difluorophenyl)propanoate;hydrochloride
CID 171247795
methyl (3R)-3-amino-3-(2-chloro-4-fluorophenyl)propanoate
CID 103694392
methyl 3-(2,4-difluorophenyl)-3-(propylamino)propanoate
CID 65235593
methyl 2-[(1S)-1-aminoethyl]-5-fluorobenzoate
CID 130699725
methyl (3S)-3-amino-3-(2,4-difluorophenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171239168
methyl 3-amino-4-(2,5-difluorophenyl)butanoate
CID 72978585
methyl (3S)-3-amino-3-(4-bromo-2-fluorophenyl)propanoate
CID 61150230
methyl 3-(2-chloro-5-fluorophenyl)butanoate
CID 171372743

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-(2,4-difluorophenyl)pentanoate?
The IUPAC name of methyl 4-amino-3-(2,4-difluorophenyl)pentanoate (CID 66096858) is methyl 4-amino-3-(2,4-difluorophenyl)pentanoate.
What is the SMILES notation for methyl 4-amino-3-(2,4-difluorophenyl)pentanoate?
The canonical SMILES for methyl 4-amino-3-(2,4-difluorophenyl)pentanoate is COC(=O)CC(c1ccc(F)cc1F)C(C)N.
What is the InChIKey of methyl 4-amino-3-(2,4-difluorophenyl)pentanoate?
The InChIKey is RMFPJFACJIWRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO2/c1-7(15)10(6-12(16)17-2)9-4-3-8(13)5-11(9)14/h3-5,7,10H,6,15H2,1-2H3.
What are the key properties of methyl 4-amino-3-(2,4-difluorophenyl)pentanoate?
methyl 4-amino-3-(2,4-difluorophenyl)pentanoate has a molecular weight of 243.25 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-(2,4-difluorophenyl)pentanoate is sourced from PubChem (CID 66096858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).