ethyl 4-oxo-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylate

C10H12F3NO4 — CID 45489921

IUPACethyl 4-oxo-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CN(C(=O)C(F)(F)F)CCC1=O
InChIInChI=1S/C10H12F3NO4/c1-2-18-8(16)6-5-14(4-3-7(6)15)9(17)10(11,12)13/h6H,2-5H2,1H3
InChIKeySOASWEZZIQWPHL-UHFFFAOYSA-N
MW267.20 g/mol
LogP0.53
Rot. Bonds2

About ethyl 4-oxo-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylate

ethyl 4-oxo-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylate (PubChem CID 45489921) has the molecular formula C10H12F3NO4 and a molecular weight of 267.20 g/mol. Its IUPAC name is ethyl 4-oxo-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxo-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylate
PubChem CID45489921
Molecular FormulaC10H12F3NO4
Molecular Weight267.20 g/mol
Exact Mass267.07
IUPAC Nameethyl 4-oxo-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CN(C(=O)C(F)(F)F)CCC1=O
InChIInChI=1S/C10H12F3NO4/c1-2-18-8(16)6-5-14(4-3-7(6)15)9(17)10(11,12)13/h6H,2-5H2,1H3
InChIKeySOASWEZZIQWPHL-UHFFFAOYSA-N
XLogP0.53
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.20
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 ethyl 4-oxo-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylate?
The IUPAC name of ethyl 4-oxo-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylate (CID 45489921) is ethyl 4-oxo-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl 4-oxo-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl 4-oxo-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylate is CCOC(=O)C1CN(C(=O)C(F)(F)F)CCC1=O.
What is the InChIKey of ethyl 4-oxo-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylate?
The InChIKey is SOASWEZZIQWPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NO4/c1-2-18-8(16)6-5-14(4-3-7(6)15)9(17)10(11,12)13/h6H,2-5H2,1H3.
What are the key properties of ethyl 4-oxo-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylate?
ethyl 4-oxo-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylate has a molecular weight of 267.20 g/mol, XLogP of 0.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylate is sourced from PubChem (CID 45489921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).