methyl 1-[2-oxo-2-(2,2,2-trifluoroacetyl)oxyethyl]piperidine-4-carboxylate

C11H14F3NO5 — CID 155797886

IUPACmethyl 1-[2-oxo-2-(2,2,2-trifluoroacetyl)oxyethyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(CC(=O)OC(=O)C(F)(F)F)CC1
InChIInChI=1S/C11H14F3NO5/c1-19-9(17)7-2-4-15(5-3-7)6-8(16)20-10(18)11(12,13)14/h7H,2-6H2,1H3
InChIKeyKKBNKFGKMYCBDS-UHFFFAOYSA-N
MW297.23 g/mol
LogP0.50
Rot. Bonds3

About methyl 1-[2-oxo-2-(2,2,2-trifluoroacetyl)oxyethyl]piperidine-4-carboxylate

methyl 1-[2-oxo-2-(2,2,2-trifluoroacetyl)oxyethyl]piperidine-4-carboxylate (PubChem CID 155797886) has the molecular formula C11H14F3NO5 and a molecular weight of 297.23 g/mol. Its IUPAC name is methyl 1-[2-oxo-2-(2,2,2-trifluoroacetyl)oxyethyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-oxo-2-(2,2,2-trifluoroacetyl)oxyethyl]piperidine-4-carboxylate
PubChem CID155797886
Molecular FormulaC11H14F3NO5
Molecular Weight297.23 g/mol
Exact Mass297.08
IUPAC Namemethyl 1-[2-oxo-2-(2,2,2-trifluoroacetyl)oxyethyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(CC(=O)OC(=O)C(F)(F)F)CC1
InChIInChI=1S/C11H14F3NO5/c1-19-9(17)7-2-4-15(5-3-7)6-8(16)20-10(18)11(12,13)14/h7H,2-6H2,1H3
InChIKeyKKBNKFGKMYCBDS-UHFFFAOYSA-N
XLogP0.50
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.23
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-oxo-2-(2,2,2-trifluoroacetyl)oxyethyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-oxo-2-(2,2,2-trifluoroacetyl)oxyethyl]piperidine-4-carboxylate (CID 155797886) is methyl 1-[2-oxo-2-(2,2,2-trifluoroacetyl)oxyethyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-oxo-2-(2,2,2-trifluoroacetyl)oxyethyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-oxo-2-(2,2,2-trifluoroacetyl)oxyethyl]piperidine-4-carboxylate is COC(=O)C1CCN(CC(=O)OC(=O)C(F)(F)F)CC1.
What is the InChIKey of methyl 1-[2-oxo-2-(2,2,2-trifluoroacetyl)oxyethyl]piperidine-4-carboxylate?
The InChIKey is KKBNKFGKMYCBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO5/c1-19-9(17)7-2-4-15(5-3-7)6-8(16)20-10(18)11(12,13)14/h7H,2-6H2,1H3.
What are the key properties of methyl 1-[2-oxo-2-(2,2,2-trifluoroacetyl)oxyethyl]piperidine-4-carboxylate?
methyl 1-[2-oxo-2-(2,2,2-trifluoroacetyl)oxyethyl]piperidine-4-carboxylate has a molecular weight of 297.23 g/mol, XLogP of 0.50, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-oxo-2-(2,2,2-trifluoroacetyl)oxyethyl]piperidine-4-carboxylate is sourced from PubChem (CID 155797886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).