1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2-morpholin-4-ylacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C18H19F6NO7 — CID 166930127

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 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)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H19F6NO7/c19-17(20,21)16(18(22,23)24)32-15(28)11-7-5-8-10(11)14(27)31-13(8)12(7)30-9(26)6-25-1-3-29-4-2-25/h7-8,10-13,16H,1-6H2
InChIKeyAQFLOEOGAQSTOP-UHFFFAOYSA-N
MW475.34 g/mol
LogP1.07
Rot. Bonds5

About 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2-morpholin-4-ylacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2-morpholin-4-ylacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 166930127) has the molecular formula C18H19F6NO7 and a molecular weight of 475.34 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2-morpholin-4-ylacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2-morpholin-4-ylacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID166930127
Molecular FormulaC18H19F6NO7
Molecular Weight475.34 g/mol
Exact Mass475.11
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 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)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H19F6NO7/c19-17(20,21)16(18(22,23)24)32-15(28)11-7-5-8-10(11)14(27)31-13(8)12(7)30-9(26)6-25-1-3-29-4-2-25/h7-8,10-13,16H,1-6H2
InChIKeyAQFLOEOGAQSTOP-UHFFFAOYSA-N
XLogP1.07
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.34
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2-morpholin-4-ylacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2-morpholin-4-ylacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2-morpholin-4-ylacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 166930127) is 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2-morpholin-4-ylacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2-morpholin-4-ylacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 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)OC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2-morpholin-4-ylacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is AQFLOEOGAQSTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F6NO7/c19-17(20,21)16(18(22,23)24)32-15(28)11-7-5-8-10(11)14(27)31-13(8)12(7)30-9(26)6-25-1-3-29-4-2-25/h7-8,10-13,16H,1-6H2.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2-morpholin-4-ylacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2-morpholin-4-ylacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 475.34 g/mol, XLogP of 1.07, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2-morpholin-4-ylacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 166930127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).