ethyl 2-amino-4-(2-fluoro-3-methylphenoxy)butanoate

C13H18FNO3 — CID 107660550

IUPACethyl 2-amino-4-(2-fluoro-3-methylphenoxy)butanoate
SMILESCCOC(=O)C(N)CCOc1cccc(C)c1F
InChIInChI=1S/C13H18FNO3/c1-3-17-13(16)10(15)7-8-18-11-6-4-5-9(2)12(11)14/h4-6,10H,3,7-8,15H2,1-2H3
InChIKeyWYZWCGXOIAKFLN-UHFFFAOYSA-N
MW255.29 g/mol
LogP1.79
Rot. Bonds6

About ethyl 2-amino-4-(2-fluoro-3-methylphenoxy)butanoate

ethyl 2-amino-4-(2-fluoro-3-methylphenoxy)butanoate (PubChem CID 107660550) has the molecular formula C13H18FNO3 and a molecular weight of 255.29 g/mol. Its IUPAC name is ethyl 2-amino-4-(2-fluoro-3-methylphenoxy)butanoate.

Molecular Properties

Compound Nameethyl 2-amino-4-(2-fluoro-3-methylphenoxy)butanoate
PubChem CID107660550
Molecular FormulaC13H18FNO3
Molecular Weight255.29 g/mol
Exact Mass255.13
IUPAC Nameethyl 2-amino-4-(2-fluoro-3-methylphenoxy)butanoate
SMILESCCOC(=O)C(N)CCOc1cccc(C)c1F
InChIInChI=1S/C13H18FNO3/c1-3-17-13(16)10(15)7-8-18-11-6-4-5-9(2)12(11)14/h4-6,10H,3,7-8,15H2,1-2H3
InChIKeyWYZWCGXOIAKFLN-UHFFFAOYSA-N
XLogP1.79
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-amino-4-(2-fluoro-3-methylphenoxy)butanoate
CID 107660515
ethyl 2-amino-4-[2-(hydroxymethyl)phenoxy]butanoate
CID 55246185
ethyl 2-amino-3-(2,3-difluorophenoxy)propanoate
CID 55144001
methyl 2-amino-3-(2-fluoro-3-methylphenoxy)propanoate
CID 107660467
1-ethoxy-2-fluoro-3-methylbenzene
CID 59732440
2-fluoro-1-hexoxy-3-methylbenzene
CID 107662011
ethyl 2-amino-4-(4-methylphenoxy)butanoate
CID 63041349
2-(cyclopropylamino)-4-(2-fluoro-3-methylphenoxy)butanamide
CID 107660548
ethyl 2-amino-4-(2,4,6-trimethylphenoxy)butanoate
CID 63039988
6-(2-fluoro-3-methylphenoxy)hexan-2-ol
CID 107660302
methyl 2-amino-4-(3-methyl-2-nitrophenoxy)butanoate
CID 55143183
6-(2-fluoro-3-methylphenoxy)hexanoic acid
CID 107655017

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-(2-fluoro-3-methylphenoxy)butanoate?
The IUPAC name of ethyl 2-amino-4-(2-fluoro-3-methylphenoxy)butanoate (CID 107660550) is ethyl 2-amino-4-(2-fluoro-3-methylphenoxy)butanoate.
What is the SMILES notation for ethyl 2-amino-4-(2-fluoro-3-methylphenoxy)butanoate?
The canonical SMILES for ethyl 2-amino-4-(2-fluoro-3-methylphenoxy)butanoate is CCOC(=O)C(N)CCOc1cccc(C)c1F.
What is the InChIKey of ethyl 2-amino-4-(2-fluoro-3-methylphenoxy)butanoate?
The InChIKey is WYZWCGXOIAKFLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO3/c1-3-17-13(16)10(15)7-8-18-11-6-4-5-9(2)12(11)14/h4-6,10H,3,7-8,15H2,1-2H3.
What are the key properties of ethyl 2-amino-4-(2-fluoro-3-methylphenoxy)butanoate?
ethyl 2-amino-4-(2-fluoro-3-methylphenoxy)butanoate has a molecular weight of 255.29 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-(2-fluoro-3-methylphenoxy)butanoate is sourced from PubChem (CID 107660550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).