ethyl 2-[4-(3-aminooxetan-3-yl)-3-fluorophenyl]-2-methylpropanoate

C15H20FNO3 — CID 130418033

IUPACethyl 2-[4-(3-aminooxetan-3-yl)-3-fluorophenyl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)c1ccc(C2(N)COC2)c(F)c1
InChIInChI=1S/C15H20FNO3/c1-4-20-13(18)14(2,3)10-5-6-11(12(16)7-10)15(17)8-19-9-15/h5-7H,4,8-9,17H2,1-3H3
InChIKeyUBQZGWABWAMMOA-UHFFFAOYSA-N
MW281.33 g/mol
LogP1.85
Rot. Bonds4

About ethyl 2-[4-(3-aminooxetan-3-yl)-3-fluorophenyl]-2-methylpropanoate

ethyl 2-[4-(3-aminooxetan-3-yl)-3-fluorophenyl]-2-methylpropanoate (PubChem CID 130418033) has the molecular formula C15H20FNO3 and a molecular weight of 281.33 g/mol. Its IUPAC name is ethyl 2-[4-(3-aminooxetan-3-yl)-3-fluorophenyl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[4-(3-aminooxetan-3-yl)-3-fluorophenyl]-2-methylpropanoate
PubChem CID130418033
Molecular FormulaC15H20FNO3
Molecular Weight281.33 g/mol
Exact Mass281.14
IUPAC Nameethyl 2-[4-(3-aminooxetan-3-yl)-3-fluorophenyl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)c1ccc(C2(N)COC2)c(F)c1
InChIInChI=1S/C15H20FNO3/c1-4-20-13(18)14(2,3)10-5-6-11(12(16)7-10)15(17)8-19-9-15/h5-7H,4,8-9,17H2,1-3H3
InChIKeyUBQZGWABWAMMOA-UHFFFAOYSA-N
XLogP1.85
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropanoate
CID 107289959
ethyl 2-(3,4-difluorophenyl)-2-hydroxypropanoate
CID 62215035
ethyl 2-(4-amino-3-hydroxyphenyl)-2-methylpropanoate
CID 171524630
ethyl 2-(3-chloro-4-methylphenyl)-2-methylpropanoate
CID 105426730
ethyl (2S)-2-(3,4-difluorophenyl)-2-hydroxypropanoate
CID 94376533
ethyl 2-(3-chloro-4-hydroxyphenyl)-2-methylpropanoate
CID 105426673
3-(4-bromo-2-fluorophenyl)oxetan-3-amine
CID 155977887
ethyl 2-(4-iodophenyl)-2-methylpropanoate
CID 18801050
ethyl 2-(4-methanethioylphenyl)-2-methylpropanoate
CID 87118214
ethyl (3S)-3-(3,4-difluorophenyl)-3-hydroxybutanoate
CID 94425144
ethane;ethyl 2-(4-bromophenyl)-2-methylpropanoate
CID 144556613
ethyl 2-[4-(aminomethyl)-3-(hydroxymethyl)phenyl]-2-methylpropanoate
CID 175319480

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(3-aminooxetan-3-yl)-3-fluorophenyl]-2-methylpropanoate?
The IUPAC name of ethyl 2-[4-(3-aminooxetan-3-yl)-3-fluorophenyl]-2-methylpropanoate (CID 130418033) is ethyl 2-[4-(3-aminooxetan-3-yl)-3-fluorophenyl]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[4-(3-aminooxetan-3-yl)-3-fluorophenyl]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[4-(3-aminooxetan-3-yl)-3-fluorophenyl]-2-methylpropanoate is CCOC(=O)C(C)(C)c1ccc(C2(N)COC2)c(F)c1.
What is the InChIKey of ethyl 2-[4-(3-aminooxetan-3-yl)-3-fluorophenyl]-2-methylpropanoate?
The InChIKey is UBQZGWABWAMMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO3/c1-4-20-13(18)14(2,3)10-5-6-11(12(16)7-10)15(17)8-19-9-15/h5-7H,4,8-9,17H2,1-3H3.
What are the key properties of ethyl 2-[4-(3-aminooxetan-3-yl)-3-fluorophenyl]-2-methylpropanoate?
ethyl 2-[4-(3-aminooxetan-3-yl)-3-fluorophenyl]-2-methylpropanoate has a molecular weight of 281.33 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(3-aminooxetan-3-yl)-3-fluorophenyl]-2-methylpropanoate is sourced from PubChem (CID 130418033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).