methyl 4-oxo-4-[2-[[3-(trifluoromethyl)phenyl]methyl]morpholin-4-yl]butanoate

C17H20F3NO4 — CID 45230667

IUPACmethyl 4-oxo-4-[2-[[3-(trifluoromethyl)phenyl]methyl]morpholin-4-yl]butanoate
SMILESCOC(=O)CCC(=O)N1CCOC(Cc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C17H20F3NO4/c1-24-16(23)6-5-15(22)21-7-8-25-14(11-21)10-12-3-2-4-13(9-12)17(18,19)20/h2-4,9,14H,5-8,10-11H2,1H3
InChIKeyLWUGNEVQAGNAQU-UHFFFAOYSA-N
MW359.34 g/mol
LogP2.43
Rot. Bonds5

About methyl 4-oxo-4-[2-[[3-(trifluoromethyl)phenyl]methyl]morpholin-4-yl]butanoate

methyl 4-oxo-4-[2-[[3-(trifluoromethyl)phenyl]methyl]morpholin-4-yl]butanoate (PubChem CID 45230667) has the molecular formula C17H20F3NO4 and a molecular weight of 359.34 g/mol. Its IUPAC name is methyl 4-oxo-4-[2-[[3-(trifluoromethyl)phenyl]methyl]morpholin-4-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-oxo-4-[2-[[3-(trifluoromethyl)phenyl]methyl]morpholin-4-yl]butanoate
PubChem CID45230667
Molecular FormulaC17H20F3NO4
Molecular Weight359.34 g/mol
Exact Mass359.13
IUPAC Namemethyl 4-oxo-4-[2-[[3-(trifluoromethyl)phenyl]methyl]morpholin-4-yl]butanoate
SMILESCOC(=O)CCC(=O)N1CCOC(Cc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C17H20F3NO4/c1-24-16(23)6-5-15(22)21-7-8-25-14(11-21)10-12-3-2-4-13(9-12)17(18,19)20/h2-4,9,14H,5-8,10-11H2,1H3
InChIKeyLWUGNEVQAGNAQU-UHFFFAOYSA-N
XLogP2.43
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.34
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-4-[2-[[3-(trifluoromethyl)phenyl]methyl]morpholin-4-yl]butanoate?
The IUPAC name of methyl 4-oxo-4-[2-[[3-(trifluoromethyl)phenyl]methyl]morpholin-4-yl]butanoate (CID 45230667) is methyl 4-oxo-4-[2-[[3-(trifluoromethyl)phenyl]methyl]morpholin-4-yl]butanoate.
What is the SMILES notation for methyl 4-oxo-4-[2-[[3-(trifluoromethyl)phenyl]methyl]morpholin-4-yl]butanoate?
The canonical SMILES for methyl 4-oxo-4-[2-[[3-(trifluoromethyl)phenyl]methyl]morpholin-4-yl]butanoate is COC(=O)CCC(=O)N1CCOC(Cc2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of methyl 4-oxo-4-[2-[[3-(trifluoromethyl)phenyl]methyl]morpholin-4-yl]butanoate?
The InChIKey is LWUGNEVQAGNAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3NO4/c1-24-16(23)6-5-15(22)21-7-8-25-14(11-21)10-12-3-2-4-13(9-12)17(18,19)20/h2-4,9,14H,5-8,10-11H2,1H3.
What are the key properties of methyl 4-oxo-4-[2-[[3-(trifluoromethyl)phenyl]methyl]morpholin-4-yl]butanoate?
methyl 4-oxo-4-[2-[[3-(trifluoromethyl)phenyl]methyl]morpholin-4-yl]butanoate has a molecular weight of 359.34 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-4-[2-[[3-(trifluoromethyl)phenyl]methyl]morpholin-4-yl]butanoate is sourced from PubChem (CID 45230667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).