methyl 3-[2-(2-aminoethyl)-6-fluorophenoxy]propanoate

C12H16FNO3 — CID 112615251

IUPACmethyl 3-[2-(2-aminoethyl)-6-fluorophenoxy]propanoate
SMILESCOC(=O)CCOc1c(F)cccc1CCN
InChIInChI=1S/C12H16FNO3/c1-16-11(15)6-8-17-12-9(5-7-14)3-2-4-10(12)13/h2-4H,5-8,14H2,1H3
InChIKeySJVNWPOGOVWDLD-UHFFFAOYSA-N
MW241.26 g/mol
LogP1.27
Rot. Bonds6

About methyl 3-[2-(2-aminoethyl)-6-fluorophenoxy]propanoate

methyl 3-[2-(2-aminoethyl)-6-fluorophenoxy]propanoate (PubChem CID 112615251) has the molecular formula C12H16FNO3 and a molecular weight of 241.26 g/mol. Its IUPAC name is methyl 3-[2-(2-aminoethyl)-6-fluorophenoxy]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-(2-aminoethyl)-6-fluorophenoxy]propanoate
PubChem CID112615251
Molecular FormulaC12H16FNO3
Molecular Weight241.26 g/mol
Exact Mass241.11
IUPAC Namemethyl 3-[2-(2-aminoethyl)-6-fluorophenoxy]propanoate
SMILESCOC(=O)CCOc1c(F)cccc1CCN
InChIInChI=1S/C12H16FNO3/c1-16-11(15)6-8-17-12-9(5-7-14)3-2-4-10(12)13/h2-4H,5-8,14H2,1H3
InChIKeySJVNWPOGOVWDLD-UHFFFAOYSA-N
XLogP1.27
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.26
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[2-[(cyclopropylamino)methyl]-6-fluorophenoxy]propanoate
CID 112609795
3-fluoro-2-(3-methoxy-3-oxopropoxy)benzoic acid
CID 112612253
methyl 4-[2-fluoro-6-(methylaminomethyl)phenoxy]butanoate
CID 112608740
2-(3-fluoro-2-pentoxyphenyl)ethanamine
CID 112615154
propan-2-yl 2-[2-(2-aminoethyl)-6-fluorophenoxy]acetate
CID 112615221
2-[2-(2-aminoethyl)-6-fluorophenoxy]-N-(1-methoxypropan-2-yl)acetamide
CID 115957905
methyl 3-[2-(aminomethyl)-6-chlorophenoxy]propanoate
CID 112607628
3-[2-(2-aminoethyl)-6-fluorophenoxy]-2-methylpropanamide
CID 112615263
(E)-3-[3-fluoro-2-(3-methoxy-3-oxopropoxy)phenyl]prop-2-enoic acid
CID 112614264
methyl 3-[2-(aminomethyl)-6-ethoxyphenoxy]propanoate
CID 63949294
3-[2-(2-aminoethyl)-6-bromophenoxy]-N-methylpropanamide
CID 62326107
2-[2-(2-aminoethyl)-6-fluorophenoxy]-N-cyclopropyl-N-methylacetamide
CID 112615213

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(2-aminoethyl)-6-fluorophenoxy]propanoate?
The IUPAC name of methyl 3-[2-(2-aminoethyl)-6-fluorophenoxy]propanoate (CID 112615251) is methyl 3-[2-(2-aminoethyl)-6-fluorophenoxy]propanoate.
What is the SMILES notation for methyl 3-[2-(2-aminoethyl)-6-fluorophenoxy]propanoate?
The canonical SMILES for methyl 3-[2-(2-aminoethyl)-6-fluorophenoxy]propanoate is COC(=O)CCOc1c(F)cccc1CCN.
What is the InChIKey of methyl 3-[2-(2-aminoethyl)-6-fluorophenoxy]propanoate?
The InChIKey is SJVNWPOGOVWDLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO3/c1-16-11(15)6-8-17-12-9(5-7-14)3-2-4-10(12)13/h2-4H,5-8,14H2,1H3.
What are the key properties of methyl 3-[2-(2-aminoethyl)-6-fluorophenoxy]propanoate?
methyl 3-[2-(2-aminoethyl)-6-fluorophenoxy]propanoate has a molecular weight of 241.26 g/mol, XLogP of 1.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(2-aminoethyl)-6-fluorophenoxy]propanoate is sourced from PubChem (CID 112615251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).