[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate

C15H20F3NO4 — CID 8000616

IUPAC[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate
SMILESO=C(COC(=O)C12C[C@H]3C[C@@H](CC(O)(C3)C1)C2)NCC(F)(F)F
InChIInChI=1S/C15H20F3NO4/c16-15(17,18)8-19-11(20)6-23-12(21)13-2-9-1-10(3-13)5-14(22,4-9)7-13/h9-10,22H,1-8H2,(H,19,20)/t9-,10-,13?,14?/m1/s1
InChIKeyVVDLMNKSXYPOLH-UZXYAUHMSA-N
MW335.32 g/mol
LogP1.54
Rot. Bonds4

About [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate (PubChem CID 8000616) has the molecular formula C15H20F3NO4 and a molecular weight of 335.32 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate
PubChem CID8000616
Molecular FormulaC15H20F3NO4
Molecular Weight335.32 g/mol
Exact Mass335.13
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate
SMILESO=C(COC(=O)C12C[C@H]3C[C@@H](CC(O)(C3)C1)C2)NCC(F)(F)F
InChIInChI=1S/C15H20F3NO4/c16-15(17,18)8-19-11(20)6-23-12(21)13-2-9-1-10(3-13)5-14(22,4-9)7-13/h9-10,22H,1-8H2,(H,19,20)/t9-,10-,13?,14?/m1/s1
InChIKeyVVDLMNKSXYPOLH-UZXYAUHMSA-N
XLogP1.54
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
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] (5R,7R)-3-hydroxyadamantane-1-carboxylate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate (CID 8000616) is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate is O=C(COC(=O)C12C[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] (5R,7R)-3-hydroxyadamantane-1-carboxylate?
The InChIKey is VVDLMNKSXYPOLH-UZXYAUHMSA-N. The full InChI is InChI=1S/C15H20F3NO4/c16-15(17,18)8-19-11(20)6-23-12(21)13-2-9-1-10(3-13)5-14(22,4-9)7-13/h9-10,22H,1-8H2,(H,19,20)/t9-,10-,13?,14?/m1/s1.
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate?
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate has a molecular weight of 335.32 g/mol, XLogP of 1.54, 4 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] (5R,7R)-3-hydroxyadamantane-1-carboxylate is sourced from PubChem (CID 8000616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).