methyl 2-[(2-fluorophenoxy)methyl]-3-methylbutanoate

C13H17FO3 — CID 117242489

IUPACmethyl 2-[(2-fluorophenoxy)methyl]-3-methylbutanoate
SMILESCOC(=O)C(COc1ccccc1F)C(C)C
InChIInChI=1S/C13H17FO3/c1-9(2)10(13(15)16-3)8-17-12-7-5-4-6-11(12)14/h4-7,9-10H,8H2,1-3H3
InChIKeyPJEMYFYSXWRFCZ-UHFFFAOYSA-N
MW240.27 g/mol
LogP2.65
Rot. Bonds5

About methyl 2-[(2-fluorophenoxy)methyl]-3-methylbutanoate

methyl 2-[(2-fluorophenoxy)methyl]-3-methylbutanoate (PubChem CID 117242489) has the molecular formula C13H17FO3 and a molecular weight of 240.27 g/mol. Its IUPAC name is methyl 2-[(2-fluorophenoxy)methyl]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(2-fluorophenoxy)methyl]-3-methylbutanoate
PubChem CID117242489
Molecular FormulaC13H17FO3
Molecular Weight240.27 g/mol
Exact Mass240.12
IUPAC Namemethyl 2-[(2-fluorophenoxy)methyl]-3-methylbutanoate
SMILESCOC(=O)C(COc1ccccc1F)C(C)C
InChIInChI=1S/C13H17FO3/c1-9(2)10(13(15)16-3)8-17-12-7-5-4-6-11(12)14/h4-7,9-10H,8H2,1-3H3
InChIKeyPJEMYFYSXWRFCZ-UHFFFAOYSA-N
XLogP2.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[[3-(2-fluorophenoxy)-2-hydroxypropyl]amino]-3-methylbutanoate
CID 60910141
methyl 3-(2-fluorophenoxy)-2-thiophen-2-ylpropanoate
CID 117240970
methyl 2-[3-(2-fluorophenoxy)propanoylamino]propanoate
CID 60638002
methyl 2-[[2-(2-fluorophenoxy)acetyl]amino]-4-methylpentanoate
CID 43404277
methyl 2-[[3-(2-fluorophenoxy)-2-hydroxypropyl]amino]acetate
CID 60904476
methyl 3-(2-carbamoyl-3-fluorophenoxy)-2-methylpropanoate
CID 43609465
3-[1-(2-fluorophenoxy)propan-2-ylamino]propanoic acid
CID 167878771
2-fluoro-3-(2-fluorophenoxy)propan-1-amine
CID 105442441
3-amino-N-[2-(2-fluorophenoxy)-1-phenylethyl]butanamide;hydrochloride
CID 119735720
3-(2-fluorophenoxy)-N-methoxypropanamide
CID 60717911
N-[2-(2-fluorophenoxy)ethyl]-2-methylpropanamide
CID 110478459
2-(aminomethyl)-6-(2-fluorophenoxy)-5-methylhexanoic acid
CID 118561459

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-fluorophenoxy)methyl]-3-methylbutanoate?
The IUPAC name of methyl 2-[(2-fluorophenoxy)methyl]-3-methylbutanoate (CID 117242489) is methyl 2-[(2-fluorophenoxy)methyl]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[(2-fluorophenoxy)methyl]-3-methylbutanoate?
The canonical SMILES for methyl 2-[(2-fluorophenoxy)methyl]-3-methylbutanoate is COC(=O)C(COc1ccccc1F)C(C)C.
What is the InChIKey of methyl 2-[(2-fluorophenoxy)methyl]-3-methylbutanoate?
The InChIKey is PJEMYFYSXWRFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO3/c1-9(2)10(13(15)16-3)8-17-12-7-5-4-6-11(12)14/h4-7,9-10H,8H2,1-3H3.
What are the key properties of methyl 2-[(2-fluorophenoxy)methyl]-3-methylbutanoate?
methyl 2-[(2-fluorophenoxy)methyl]-3-methylbutanoate has a molecular weight of 240.27 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-fluorophenoxy)methyl]-3-methylbutanoate is sourced from PubChem (CID 117242489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).