[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 3-hydroxyadamantane-1-carboxylate

C19H20F3NO4 — CID 3685023

IUPAC[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 3-hydroxyadamantane-1-carboxylate
SMILESO=C(COC(=O)C12CC3CC(CC(O)(C3)C1)C2)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C19H20F3NO4/c20-12-1-2-13(16(22)15(12)21)23-14(24)8-27-17(25)18-4-10-3-11(5-18)7-19(26,6-10)9-18/h1-2,10-11,26H,3-9H2,(H,23,24)
InChIKeyLCAHARSYWYCZEB-UHFFFAOYSA-N
MW383.37 g/mol
LogP2.92
Rot. Bonds4

About [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 3-hydroxyadamantane-1-carboxylate

[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 3-hydroxyadamantane-1-carboxylate (PubChem CID 3685023) has the molecular formula C19H20F3NO4 and a molecular weight of 383.37 g/mol. Its IUPAC name is [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 3-hydroxyadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 3-hydroxyadamantane-1-carboxylate
PubChem CID3685023
Molecular FormulaC19H20F3NO4
Molecular Weight383.37 g/mol
Exact Mass383.13
IUPAC Name[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 3-hydroxyadamantane-1-carboxylate
SMILESO=C(COC(=O)C12CC3CC(CC(O)(C3)C1)C2)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C19H20F3NO4/c20-12-1-2-13(16(22)15(12)21)23-14(24)8-27-17(25)18-4-10-3-11(5-18)7-19(26,6-10)9-18/h1-2,10-11,26H,3-9H2,(H,23,24)
InChIKeyLCAHARSYWYCZEB-UHFFFAOYSA-N
XLogP2.92
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.37
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 3-hydroxyadamantane-1-carboxylate?
The IUPAC name of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 3-hydroxyadamantane-1-carboxylate (CID 3685023) is [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 3-hydroxyadamantane-1-carboxylate.
What is the SMILES notation for [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 3-hydroxyadamantane-1-carboxylate?
The canonical SMILES for [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 3-hydroxyadamantane-1-carboxylate is O=C(COC(=O)C12CC3CC(CC(O)(C3)C1)C2)Nc1ccc(F)c(F)c1F.
What is the InChIKey of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 3-hydroxyadamantane-1-carboxylate?
The InChIKey is LCAHARSYWYCZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3NO4/c20-12-1-2-13(16(22)15(12)21)23-14(24)8-27-17(25)18-4-10-3-11(5-18)7-19(26,6-10)9-18/h1-2,10-11,26H,3-9H2,(H,23,24).
What are the key properties of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 3-hydroxyadamantane-1-carboxylate?
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 3-hydroxyadamantane-1-carboxylate has a molecular weight of 383.37 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 3-hydroxyadamantane-1-carboxylate is sourced from PubChem (CID 3685023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).