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

C12H16F3NO4 — CID 67203438

IUPACbutyl 4-oxo-3-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(=O)C(C(=O)C(F)(F)F)C1
InChIInChI=1S/C12H16F3NO4/c1-2-3-6-20-11(19)16-5-4-9(17)8(7-16)10(18)12(13,14)15/h8H,2-7H2,1H3
InChIKeyCTAMXTRLCCZHIZ-UHFFFAOYSA-N
MW295.26 g/mol
LogP1.95
Rot. Bonds4

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

butyl 4-oxo-3-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate (PubChem CID 67203438) has the molecular formula C12H16F3NO4 and a molecular weight of 295.26 g/mol. Its IUPAC name is butyl 4-oxo-3-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-oxo-3-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate
PubChem CID67203438
Molecular FormulaC12H16F3NO4
Molecular Weight295.26 g/mol
Exact Mass295.10
IUPAC Namebutyl 4-oxo-3-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(=O)C(C(=O)C(F)(F)F)C1
InChIInChI=1S/C12H16F3NO4/c1-2-3-6-20-11(19)16-5-4-9(17)8(7-16)10(18)12(13,14)15/h8H,2-7H2,1H3
InChIKeyCTAMXTRLCCZHIZ-UHFFFAOYSA-N
XLogP1.95
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.26
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 4-oxo-3-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate?
The IUPAC name of butyl 4-oxo-3-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate (CID 67203438) is butyl 4-oxo-3-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate.
What is the SMILES notation for butyl 4-oxo-3-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate?
The canonical SMILES for butyl 4-oxo-3-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate is CCCCOC(=O)N1CCC(=O)C(C(=O)C(F)(F)F)C1.
What is the InChIKey of butyl 4-oxo-3-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate?
The InChIKey is CTAMXTRLCCZHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO4/c1-2-3-6-20-11(19)16-5-4-9(17)8(7-16)10(18)12(13,14)15/h8H,2-7H2,1H3.
What are the key properties of butyl 4-oxo-3-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate?
butyl 4-oxo-3-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate has a molecular weight of 295.26 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-oxo-3-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate is sourced from PubChem (CID 67203438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).