tert-butyl 4-oxo-3-(3,3,3-trifluoropropyl)piperidine-1-carboxylate

C13H20F3NO3 — CID 114451458

IUPACtert-butyl 4-oxo-3-(3,3,3-trifluoropropyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=O)C(CCC(F)(F)F)C1
InChIInChI=1S/C13H20F3NO3/c1-12(2,3)20-11(19)17-7-5-10(18)9(8-17)4-6-13(14,15)16/h9H,4-8H2,1-3H3
InChIKeyRBDFQCDXLFQMQN-UHFFFAOYSA-N
MW295.30 g/mol
LogP3.15
Rot. Bonds2

About tert-butyl 4-oxo-3-(3,3,3-trifluoropropyl)piperidine-1-carboxylate

tert-butyl 4-oxo-3-(3,3,3-trifluoropropyl)piperidine-1-carboxylate (PubChem CID 114451458) has the molecular formula C13H20F3NO3 and a molecular weight of 295.30 g/mol. Its IUPAC name is tert-butyl 4-oxo-3-(3,3,3-trifluoropropyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-oxo-3-(3,3,3-trifluoropropyl)piperidine-1-carboxylate
PubChem CID114451458
Molecular FormulaC13H20F3NO3
Molecular Weight295.30 g/mol
Exact Mass295.14
IUPAC Nametert-butyl 4-oxo-3-(3,3,3-trifluoropropyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=O)C(CCC(F)(F)F)C1
InChIInChI=1S/C13H20F3NO3/c1-12(2,3)20-11(19)17-7-5-10(18)9(8-17)4-6-13(14,15)16/h9H,4-8H2,1-3H3
InChIKeyRBDFQCDXLFQMQN-UHFFFAOYSA-N
XLogP3.15
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-oxo-3-propylpiperidine-1-carboxylate
CID 57376569
tert-butyl 3-(3-methylbutyl)-4-oxopiperidine-1-carboxylate
CID 114451438
tert-butyl 3-(3-methylbut-3-enyl)-4-oxopiperidine-1-carboxylate
CID 114473100
tert-butyl 2,4-dioxo-5-(3,3,3-trifluoropropyl)piperidine-1-carboxylate
CID 25193507
tert-butyl 3-(2-hydroxy-2-methylpropyl)-4-oxopiperidine-1-carboxylate
CID 114451413
tert-butyl (3S)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxopiperidine-1-carboxylate
CID 67334474
tert-butyl 4-oxo-3-(2-propoxyethyl)piperidine-1-carboxylate
CID 106454396
tert-butyl 4-oxo-3-pent-4-enylpiperidine-1-carboxylate
CID 114451440
tert-butyl 3-(2-hydroxyethyl)-4-oxoazepane-1-carboxylate
CID 83488579
tert-butyl 3-(cyclobutylmethyl)-4-oxopiperidine-1-carboxylate
CID 114451411
tert-butyl 3-[(E)-but-2-enyl]-4-oxopiperidine-1-carboxylate
CID 114451401
tert-butyl 4-oxo-3-[2-(oxolan-2-yl)ethyl]piperidine-1-carboxylate
CID 114451455

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-oxo-3-(3,3,3-trifluoropropyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-oxo-3-(3,3,3-trifluoropropyl)piperidine-1-carboxylate (CID 114451458) is tert-butyl 4-oxo-3-(3,3,3-trifluoropropyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-oxo-3-(3,3,3-trifluoropropyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-oxo-3-(3,3,3-trifluoropropyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(=O)C(CCC(F)(F)F)C1.
What is the InChIKey of tert-butyl 4-oxo-3-(3,3,3-trifluoropropyl)piperidine-1-carboxylate?
The InChIKey is RBDFQCDXLFQMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NO3/c1-12(2,3)20-11(19)17-7-5-10(18)9(8-17)4-6-13(14,15)16/h9H,4-8H2,1-3H3.
What are the key properties of tert-butyl 4-oxo-3-(3,3,3-trifluoropropyl)piperidine-1-carboxylate?
tert-butyl 4-oxo-3-(3,3,3-trifluoropropyl)piperidine-1-carboxylate has a molecular weight of 295.30 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-oxo-3-(3,3,3-trifluoropropyl)piperidine-1-carboxylate is sourced from PubChem (CID 114451458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).