tert-butyl 3-[2-[4-(trifluoromethylsulfonyloxy)phenyl]morpholin-4-yl]propanoate

C18H24F3NO6S — CID 86670015

IUPACtert-butyl 3-[2-[4-(trifluoromethylsulfonyloxy)phenyl]morpholin-4-yl]propanoate
SMILESCC(C)(C)OC(=O)CCN1CCOC(c2ccc(OS(=O)(=O)C(F)(F)F)cc2)C1
InChIInChI=1S/C18H24F3NO6S/c1-17(2,3)27-16(23)8-9-22-10-11-26-15(12-22)13-4-6-14(7-5-13)28-29(24,25)18(19,20)21/h4-7,15H,8-12H2,1-3H3
InChIKeyFRKGYVQLMJMGLY-UHFFFAOYSA-N
MW439.45 g/mol
LogP3.02
Rot. Bonds6

About tert-butyl 3-[2-[4-(trifluoromethylsulfonyloxy)phenyl]morpholin-4-yl]propanoate

tert-butyl 3-[2-[4-(trifluoromethylsulfonyloxy)phenyl]morpholin-4-yl]propanoate (PubChem CID 86670015) has the molecular formula C18H24F3NO6S and a molecular weight of 439.45 g/mol. Its IUPAC name is tert-butyl 3-[2-[4-(trifluoromethylsulfonyloxy)phenyl]morpholin-4-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[2-[4-(trifluoromethylsulfonyloxy)phenyl]morpholin-4-yl]propanoate
PubChem CID86670015
Molecular FormulaC18H24F3NO6S
Molecular Weight439.45 g/mol
Exact Mass439.13
IUPAC Nametert-butyl 3-[2-[4-(trifluoromethylsulfonyloxy)phenyl]morpholin-4-yl]propanoate
SMILESCC(C)(C)OC(=O)CCN1CCOC(c2ccc(OS(=O)(=O)C(F)(F)F)cc2)C1
InChIInChI=1S/C18H24F3NO6S/c1-17(2,3)27-16(23)8-9-22-10-11-26-15(12-22)13-4-6-14(7-5-13)28-29(24,25)18(19,20)21/h4-7,15H,8-12H2,1-3H3
InChIKeyFRKGYVQLMJMGLY-UHFFFAOYSA-N
XLogP3.02
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.45
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[4-(trifluoromethylsulfonyloxy)phenyl]morpholin-4-yl]propanoate?
The IUPAC name of tert-butyl 3-[2-[4-(trifluoromethylsulfonyloxy)phenyl]morpholin-4-yl]propanoate (CID 86670015) is tert-butyl 3-[2-[4-(trifluoromethylsulfonyloxy)phenyl]morpholin-4-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[2-[4-(trifluoromethylsulfonyloxy)phenyl]morpholin-4-yl]propanoate?
The canonical SMILES for tert-butyl 3-[2-[4-(trifluoromethylsulfonyloxy)phenyl]morpholin-4-yl]propanoate is CC(C)(C)OC(=O)CCN1CCOC(c2ccc(OS(=O)(=O)C(F)(F)F)cc2)C1.
What is the InChIKey of tert-butyl 3-[2-[4-(trifluoromethylsulfonyloxy)phenyl]morpholin-4-yl]propanoate?
The InChIKey is FRKGYVQLMJMGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3NO6S/c1-17(2,3)27-16(23)8-9-22-10-11-26-15(12-22)13-4-6-14(7-5-13)28-29(24,25)18(19,20)21/h4-7,15H,8-12H2,1-3H3.
What are the key properties of tert-butyl 3-[2-[4-(trifluoromethylsulfonyloxy)phenyl]morpholin-4-yl]propanoate?
tert-butyl 3-[2-[4-(trifluoromethylsulfonyloxy)phenyl]morpholin-4-yl]propanoate has a molecular weight of 439.45 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[4-(trifluoromethylsulfonyloxy)phenyl]morpholin-4-yl]propanoate is sourced from PubChem (CID 86670015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).