tert-butyl 2,4-dioxo-5-(3,3,3-trifluoropropyl)piperidine-1-carboxylate

C13H18F3NO4 — CID 25193507

IUPACtert-butyl 2,4-dioxo-5-(3,3,3-trifluoropropyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CCC(F)(F)F)C(=O)CC1=O
InChIInChI=1S/C13H18F3NO4/c1-12(2,3)21-11(20)17-7-8(4-5-13(14,15)16)9(18)6-10(17)19/h8H,4-7H2,1-3H3
InChIKeyLUAIXQHACRXUGT-UHFFFAOYSA-N
MW309.28 g/mol
LogP2.68
Rot. Bonds2

About tert-butyl 2,4-dioxo-5-(3,3,3-trifluoropropyl)piperidine-1-carboxylate

tert-butyl 2,4-dioxo-5-(3,3,3-trifluoropropyl)piperidine-1-carboxylate (PubChem CID 25193507) has the molecular formula C13H18F3NO4 and a molecular weight of 309.28 g/mol. Its IUPAC name is tert-butyl 2,4-dioxo-5-(3,3,3-trifluoropropyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,4-dioxo-5-(3,3,3-trifluoropropyl)piperidine-1-carboxylate
PubChem CID25193507
Molecular FormulaC13H18F3NO4
Molecular Weight309.28 g/mol
Exact Mass309.12
IUPAC Nametert-butyl 2,4-dioxo-5-(3,3,3-trifluoropropyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CCC(F)(F)F)C(=O)CC1=O
InChIInChI=1S/C13H18F3NO4/c1-12(2,3)21-11(20)17-7-8(4-5-13(14,15)16)9(18)6-10(17)19/h8H,4-7H2,1-3H3
InChIKeyLUAIXQHACRXUGT-UHFFFAOYSA-N
XLogP2.68
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.28
LogP ≤ 52.68
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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Related Compounds

tert-butyl (5S)-5-ethyl-2,4-dioxopiperidine-1-carboxylate
CID 86307698
tert-butyl 4-oxo-3-(3,3,3-trifluoropropyl)piperidine-1-carboxylate
CID 114451458
tert-butyl 4-cyclopropyl-2-oxopyrrolidine-1-carboxylate
CID 170718438
tert-butyl 4-(1,2-dihydroxyethyl)-2-oxopyrrolidine-1-carboxylate
CID 74343675
tert-butyl 4-oxo-3-propylpiperidine-1-carboxylate
CID 57376569
tert-butyl 3-(3-methylbut-3-enyl)-4-oxopiperidine-1-carboxylate
CID 114473100
tert-butyl 4-(nitromethyl)-2-oxopyrrolidine-1-carboxylate
CID 21301514
tert-butyl 3-(2-hydroxyethyl)-4-oxoazepane-1-carboxylate
CID 83488579
tert-butyl 4-(4-fluorophenyl)-2-oxopyrrolidine-1-carboxylate
CID 21350374
tert-butyl (4S)-2-oxo-4-(3,4,5-trifluorophenyl)pyrrolidine-1-carboxylate
CID 140728387
tert-butyl 3-(3-methylbutyl)-4-oxopiperidine-1-carboxylate
CID 114451438
tert-butyl 4-(1,3-dioxolan-2-yl)-2-oxopyrrolidine-1-carboxylate
CID 166441567

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,4-dioxo-5-(3,3,3-trifluoropropyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2,4-dioxo-5-(3,3,3-trifluoropropyl)piperidine-1-carboxylate (CID 25193507) is tert-butyl 2,4-dioxo-5-(3,3,3-trifluoropropyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2,4-dioxo-5-(3,3,3-trifluoropropyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2,4-dioxo-5-(3,3,3-trifluoropropyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(CCC(F)(F)F)C(=O)CC1=O.
What is the InChIKey of tert-butyl 2,4-dioxo-5-(3,3,3-trifluoropropyl)piperidine-1-carboxylate?
The InChIKey is LUAIXQHACRXUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO4/c1-12(2,3)21-11(20)17-7-8(4-5-13(14,15)16)9(18)6-10(17)19/h8H,4-7H2,1-3H3.
What are the key properties of tert-butyl 2,4-dioxo-5-(3,3,3-trifluoropropyl)piperidine-1-carboxylate?
tert-butyl 2,4-dioxo-5-(3,3,3-trifluoropropyl)piperidine-1-carboxylate has a molecular weight of 309.28 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,4-dioxo-5-(3,3,3-trifluoropropyl)piperidine-1-carboxylate is sourced from PubChem (CID 25193507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).