[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(adamantane-1-carbonylamino)acetate

C17H23F3N2O4 — CID 2597367

IUPAC[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(adamantane-1-carbonylamino)acetate
SMILESO=C(COC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2)NCC(F)(F)F
InChIInChI=1S/C17H23F3N2O4/c18-17(19,20)9-22-13(23)8-26-14(24)7-21-15(25)16-4-10-1-11(5-16)3-12(2-10)6-16/h10-12H,1-9H2,(H,21,25)(H,22,23)
InChIKeyMGAOFMKGHRNHFR-UHFFFAOYSA-N
MW376.38 g/mol
LogP1.54
Rot. Bonds6

About [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(adamantane-1-carbonylamino)acetate

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(adamantane-1-carbonylamino)acetate (PubChem CID 2597367) has the molecular formula C17H23F3N2O4 and a molecular weight of 376.38 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(adamantane-1-carbonylamino)acetate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(adamantane-1-carbonylamino)acetate
PubChem CID2597367
Molecular FormulaC17H23F3N2O4
Molecular Weight376.38 g/mol
Exact Mass376.16
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(adamantane-1-carbonylamino)acetate
SMILESO=C(COC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2)NCC(F)(F)F
InChIInChI=1S/C17H23F3N2O4/c18-17(19,20)9-22-13(23)8-26-14(24)7-21-15(25)16-4-10-1-11(5-16)3-12(2-10)6-16/h10-12H,1-9H2,(H,21,25)(H,22,23)
InChIKeyMGAOFMKGHRNHFR-UHFFFAOYSA-N
XLogP1.54
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 51.54
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-(adamantane-1-carbonylamino)acetate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(adamantane-1-carbonylamino)acetate (CID 2597367) is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(adamantane-1-carbonylamino)acetate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(adamantane-1-carbonylamino)acetate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(adamantane-1-carbonylamino)acetate is O=C(COC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2)NCC(F)(F)F.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(adamantane-1-carbonylamino)acetate?
The InChIKey is MGAOFMKGHRNHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N2O4/c18-17(19,20)9-22-13(23)8-26-14(24)7-21-15(25)16-4-10-1-11(5-16)3-12(2-10)6-16/h10-12H,1-9H2,(H,21,25)(H,22,23).
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(adamantane-1-carbonylamino)acetate?
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(adamantane-1-carbonylamino)acetate has a molecular weight of 376.38 g/mol, XLogP of 1.54, 6 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-(adamantane-1-carbonylamino)acetate is sourced from PubChem (CID 2597367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).