methyl 4-(3-fluorophenoxy)-2-(methylamino)butanoate

C12H16FNO3 — CID 63040092

IUPACmethyl 4-(3-fluorophenoxy)-2-(methylamino)butanoate
SMILESCNC(CCOc1cccc(F)c1)C(=O)OC
InChIInChI=1S/C12H16FNO3/c1-14-11(12(15)16-2)6-7-17-10-5-3-4-9(13)8-10/h3-5,8,11,14H,6-7H2,1-2H3
InChIKeyWBPUJCDMEQTTAU-UHFFFAOYSA-N
MW241.26 g/mol
LogP1.36
Rot. Bonds6

About methyl 4-(3-fluorophenoxy)-2-(methylamino)butanoate

methyl 4-(3-fluorophenoxy)-2-(methylamino)butanoate (PubChem CID 63040092) has the molecular formula C12H16FNO3 and a molecular weight of 241.26 g/mol. Its IUPAC name is methyl 4-(3-fluorophenoxy)-2-(methylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-(3-fluorophenoxy)-2-(methylamino)butanoate
PubChem CID63040092
Molecular FormulaC12H16FNO3
Molecular Weight241.26 g/mol
Exact Mass241.11
IUPAC Namemethyl 4-(3-fluorophenoxy)-2-(methylamino)butanoate
SMILESCNC(CCOc1cccc(F)c1)C(=O)OC
InChIInChI=1S/C12H16FNO3/c1-14-11(12(15)16-2)6-7-17-10-5-3-4-9(13)8-10/h3-5,8,11,14H,6-7H2,1-2H3
InChIKeyWBPUJCDMEQTTAU-UHFFFAOYSA-N
XLogP1.36
TPSA47.56 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 ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-fluorophenoxy)-2-(methylamino)butanoic acid
CID 63040093
methyl 4-(3,5-difluorophenoxy)-2-(methylamino)butanoate
CID 63033556
methyl (2R)-2-(methylamino)-4-phenoxybutanoate
CID 165124826
methyl 2-(methylamino)-4-naphthalen-2-yloxybutanoate
CID 63041601
methyl 4-(2,4-difluorophenoxy)-2-(methylamino)butanoate
CID 63039133
methyl 4-(2,5-difluorophenoxy)-2-(methylamino)butanoate
CID 63269811
2-amino-4-(3-fluorophenoxy)butanoic acid
CID 63039916
2-(cyclopropylamino)-4-(3-fluorophenoxy)butanamide
CID 63039927
methyl 3-(3-fluorophenoxy)propanoate
CID 28889468
methyl 4-[4-(hydroxymethyl)phenoxy]-2-(methylamino)butanoate
CID 63041495
methyl 4-(4-tert-butylphenoxy)-2-(methylamino)butanoate
CID 63040301
4-[3-(methoxymethyl)phenoxy]-2-(methylamino)butanamide
CID 63984622

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-fluorophenoxy)-2-(methylamino)butanoate?
The IUPAC name of methyl 4-(3-fluorophenoxy)-2-(methylamino)butanoate (CID 63040092) is methyl 4-(3-fluorophenoxy)-2-(methylamino)butanoate.
What is the SMILES notation for methyl 4-(3-fluorophenoxy)-2-(methylamino)butanoate?
The canonical SMILES for methyl 4-(3-fluorophenoxy)-2-(methylamino)butanoate is CNC(CCOc1cccc(F)c1)C(=O)OC.
What is the InChIKey of methyl 4-(3-fluorophenoxy)-2-(methylamino)butanoate?
The InChIKey is WBPUJCDMEQTTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO3/c1-14-11(12(15)16-2)6-7-17-10-5-3-4-9(13)8-10/h3-5,8,11,14H,6-7H2,1-2H3.
What are the key properties of methyl 4-(3-fluorophenoxy)-2-(methylamino)butanoate?
methyl 4-(3-fluorophenoxy)-2-(methylamino)butanoate has a molecular weight of 241.26 g/mol, XLogP of 1.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-fluorophenoxy)-2-(methylamino)butanoate is sourced from PubChem (CID 63040092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).