tert-butyl 3-[2-methyl-2-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]morpholin-4-yl]propanoate

C26H32F3NO4 — CID 67033099

IUPACtert-butyl 3-[2-methyl-2-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]morpholin-4-yl]propanoate
SMILESCC(C)(C)OC(=O)CCN1CCOC(C)(c2ccc(OCc3ccccc3C(F)(F)F)cc2)C1
InChIInChI=1S/C26H32F3NO4/c1-24(2,3)34-23(31)13-14-30-15-16-33-25(4,18-30)20-9-11-21(12-10-20)32-17-19-7-5-6-8-22(19)26(27,28)29/h5-12H,13-18H2,1-4H3
InChIKeyUMGJRVGFQSXGPT-UHFFFAOYSA-N
MW479.54 g/mol
LogP5.56
Rot. Bonds7

About tert-butyl 3-[2-methyl-2-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]morpholin-4-yl]propanoate

tert-butyl 3-[2-methyl-2-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]morpholin-4-yl]propanoate (PubChem CID 67033099) has the molecular formula C26H32F3NO4 and a molecular weight of 479.54 g/mol. Its IUPAC name is tert-butyl 3-[2-methyl-2-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]morpholin-4-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[2-methyl-2-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]morpholin-4-yl]propanoate
PubChem CID67033099
Molecular FormulaC26H32F3NO4
Molecular Weight479.54 g/mol
Exact Mass479.23
IUPAC Nametert-butyl 3-[2-methyl-2-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]morpholin-4-yl]propanoate
SMILESCC(C)(C)OC(=O)CCN1CCOC(C)(c2ccc(OCc3ccccc3C(F)(F)F)cc2)C1
InChIInChI=1S/C26H32F3NO4/c1-24(2,3)34-23(31)13-14-30-15-16-33-25(4,18-30)20-9-11-21(12-10-20)32-17-19-7-5-6-8-22(19)26(27,28)29/h5-12H,13-18H2,1-4H3
InChIKeyUMGJRVGFQSXGPT-UHFFFAOYSA-N
XLogP5.56
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.54
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-methyl-2-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]morpholin-4-yl]propanoate?
The IUPAC name of tert-butyl 3-[2-methyl-2-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]morpholin-4-yl]propanoate (CID 67033099) is tert-butyl 3-[2-methyl-2-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]morpholin-4-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[2-methyl-2-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]morpholin-4-yl]propanoate?
The canonical SMILES for tert-butyl 3-[2-methyl-2-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]morpholin-4-yl]propanoate is CC(C)(C)OC(=O)CCN1CCOC(C)(c2ccc(OCc3ccccc3C(F)(F)F)cc2)C1.
What is the InChIKey of tert-butyl 3-[2-methyl-2-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]morpholin-4-yl]propanoate?
The InChIKey is UMGJRVGFQSXGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3NO4/c1-24(2,3)34-23(31)13-14-30-15-16-33-25(4,18-30)20-9-11-21(12-10-20)32-17-19-7-5-6-8-22(19)26(27,28)29/h5-12H,13-18H2,1-4H3.
What are the key properties of tert-butyl 3-[2-methyl-2-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]morpholin-4-yl]propanoate?
tert-butyl 3-[2-methyl-2-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]morpholin-4-yl]propanoate has a molecular weight of 479.54 g/mol, XLogP of 5.56, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-methyl-2-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]morpholin-4-yl]propanoate is sourced from PubChem (CID 67033099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).