2,2,2-trifluoroethyl 2-(2-morpholin-4-ylacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C17H20F3NO7 — CID 166930125

IUPAC2,2,2-trifluoroethyl 2-(2-morpholin-4-ylacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESO=C(CN1CCOCC1)OC1C2CC3C1OC(=O)C3C2C(=O)OCC(F)(F)F
InChIInChI=1S/C17H20F3NO7/c18-17(19,20)7-26-15(23)11-8-5-9-12(11)16(24)28-14(9)13(8)27-10(22)6-21-1-3-25-4-2-21/h8-9,11-14H,1-7H2
InChIKeyYQNVYIJXTSZHTA-UHFFFAOYSA-N
MW407.34 g/mol
LogP0.14
Rot. Bonds5

About 2,2,2-trifluoroethyl 2-(2-morpholin-4-ylacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

2,2,2-trifluoroethyl 2-(2-morpholin-4-ylacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 166930125) has the molecular formula C17H20F3NO7 and a molecular weight of 407.34 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-(2-morpholin-4-ylacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-(2-morpholin-4-ylacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID166930125
Molecular FormulaC17H20F3NO7
Molecular Weight407.34 g/mol
Exact Mass407.12
IUPAC Name2,2,2-trifluoroethyl 2-(2-morpholin-4-ylacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESO=C(CN1CCOCC1)OC1C2CC3C1OC(=O)C3C2C(=O)OCC(F)(F)F
InChIInChI=1S/C17H20F3NO7/c18-17(19,20)7-26-15(23)11-8-5-9-12(11)16(24)28-14(9)13(8)27-10(22)6-21-1-3-25-4-2-21/h8-9,11-14H,1-7H2
InChIKeyYQNVYIJXTSZHTA-UHFFFAOYSA-N
XLogP0.14
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.34
LogP ≤ 50.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-(2-morpholin-4-ylacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 2-(2-morpholin-4-ylacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 166930125) is 2,2,2-trifluoroethyl 2-(2-morpholin-4-ylacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-(2-morpholin-4-ylacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-(2-morpholin-4-ylacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is O=C(CN1CCOCC1)OC1C2CC3C1OC(=O)C3C2C(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 2-(2-morpholin-4-ylacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is YQNVYIJXTSZHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3NO7/c18-17(19,20)7-26-15(23)11-8-5-9-12(11)16(24)28-14(9)13(8)27-10(22)6-21-1-3-25-4-2-21/h8-9,11-14H,1-7H2.
What are the key properties of 2,2,2-trifluoroethyl 2-(2-morpholin-4-ylacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
2,2,2-trifluoroethyl 2-(2-morpholin-4-ylacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 407.34 g/mol, XLogP of 0.14, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-(2-morpholin-4-ylacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 166930125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).