methyl 4-amino-5-(3-fluoro-4-methylphenyl)pentanoate

C13H18FNO2 — CID 63644528

IUPACmethyl 4-amino-5-(3-fluoro-4-methylphenyl)pentanoate
SMILESCOC(=O)CCC(N)Cc1ccc(C)c(F)c1
InChIInChI=1S/C13H18FNO2/c1-9-3-4-10(8-12(9)14)7-11(15)5-6-13(16)17-2/h3-4,8,11H,5-7,15H2,1-2H3
InChIKeyZZOSXYHTWQDBSH-UHFFFAOYSA-N
MW239.29 g/mol
LogP1.96
Rot. Bonds5

About methyl 4-amino-5-(3-fluoro-4-methylphenyl)pentanoate

methyl 4-amino-5-(3-fluoro-4-methylphenyl)pentanoate (PubChem CID 63644528) has the molecular formula C13H18FNO2 and a molecular weight of 239.29 g/mol. Its IUPAC name is methyl 4-amino-5-(3-fluoro-4-methylphenyl)pentanoate.

Molecular Properties

Compound Namemethyl 4-amino-5-(3-fluoro-4-methylphenyl)pentanoate
PubChem CID63644528
Molecular FormulaC13H18FNO2
Molecular Weight239.29 g/mol
Exact Mass239.13
IUPAC Namemethyl 4-amino-5-(3-fluoro-4-methylphenyl)pentanoate
SMILESCOC(=O)CCC(N)Cc1ccc(C)c(F)c1
InChIInChI=1S/C13H18FNO2/c1-9-3-4-10(8-12(9)14)7-11(15)5-6-13(16)17-2/h3-4,8,11H,5-7,15H2,1-2H3
InChIKeyZZOSXYHTWQDBSH-UHFFFAOYSA-N
XLogP1.96
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-amino-5-(4-methylphenyl)pentanoate
CID 62960950
methyl 4-amino-5-(3,4-dichlorophenyl)pentanoate
CID 55152924
methyl 4-amino-5-(3-chlorophenyl)pentanoate
CID 62962583
methyl 2-chloro-3-(3-fluoro-4-methylphenyl)propanoate
CID 83194568
methyl 3-[4-(2-aminobutyl)-2-fluorophenoxy]propanoate
CID 107693330
ethyl 3-(3-fluoro-4-methylphenyl)-2-methylpropanoate
CID 70640795
methyl 3-[(3,4-difluorophenyl)methylamino]propanoate
CID 43088323
methyl 4-amino-5-(2-hydroxy-5-methylphenyl)pentanoate
CID 63322956
4-amino-5-(4-methoxy-3-methylphenyl)pentanoic acid
CID 62961520
ethyl 2-[(3-fluoro-4-methylphenyl)methylamino]acetate
CID 60721361
methyl 2-[(3-fluoro-4-methylphenyl)methylamino]propanoate
CID 63646729
methyl 4-(4-fluoro-3-methylphenyl)-4-hydroxybutanoate
CID 62121072

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-5-(3-fluoro-4-methylphenyl)pentanoate?
The IUPAC name of methyl 4-amino-5-(3-fluoro-4-methylphenyl)pentanoate (CID 63644528) is methyl 4-amino-5-(3-fluoro-4-methylphenyl)pentanoate.
What is the SMILES notation for methyl 4-amino-5-(3-fluoro-4-methylphenyl)pentanoate?
The canonical SMILES for methyl 4-amino-5-(3-fluoro-4-methylphenyl)pentanoate is COC(=O)CCC(N)Cc1ccc(C)c(F)c1.
What is the InChIKey of methyl 4-amino-5-(3-fluoro-4-methylphenyl)pentanoate?
The InChIKey is ZZOSXYHTWQDBSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2/c1-9-3-4-10(8-12(9)14)7-11(15)5-6-13(16)17-2/h3-4,8,11H,5-7,15H2,1-2H3.
What are the key properties of methyl 4-amino-5-(3-fluoro-4-methylphenyl)pentanoate?
methyl 4-amino-5-(3-fluoro-4-methylphenyl)pentanoate has a molecular weight of 239.29 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-5-(3-fluoro-4-methylphenyl)pentanoate is sourced from PubChem (CID 63644528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).