[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate

C16H22F3NO4 — CID 11936838

IUPAC[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate
SMILESO=C(COC(=O)CC12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2)NCC(F)(F)F
InChIInChI=1S/C16H22F3NO4/c17-16(18,19)9-20-12(21)7-24-13(22)6-14-2-10-1-11(3-14)5-15(23,4-10)8-14/h10-11,23H,1-9H2,(H,20,21)/t10-,11+,14?,15?
InChIKeyOSYLGZSEACZCAD-MPLXBHQASA-N
MW349.35 g/mol
LogP1.93
Rot. Bonds5

About [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate (PubChem CID 11936838) has the molecular formula C16H22F3NO4 and a molecular weight of 349.35 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate
PubChem CID11936838
Molecular FormulaC16H22F3NO4
Molecular Weight349.35 g/mol
Exact Mass349.15
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate
SMILESO=C(COC(=O)CC12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2)NCC(F)(F)F
InChIInChI=1S/C16H22F3NO4/c17-16(18,19)9-20-12(21)7-24-13(22)6-14-2-10-1-11(3-14)5-15(23,4-10)8-14/h10-11,23H,1-9H2,(H,20,21)/t10-,11+,14?,15?
InChIKeyOSYLGZSEACZCAD-MPLXBHQASA-N
XLogP1.93
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate (CID 11936838) is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate is O=C(COC(=O)CC12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2)NCC(F)(F)F.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate?
The InChIKey is OSYLGZSEACZCAD-MPLXBHQASA-N. The full InChI is InChI=1S/C16H22F3NO4/c17-16(18,19)9-20-12(21)7-24-13(22)6-14-2-10-1-11(3-14)5-15(23,4-10)8-14/h10-11,23H,1-9H2,(H,20,21)/t10-,11+,14?,15?.
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate?
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate has a molecular weight of 349.35 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate is sourced from PubChem (CID 11936838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).