tert-butyl 3-[2-(2,6-difluorophenyl)-2-oxoethyl]-4-oxopiperidine-1-carboxylate

C18H21F2NO4 — CID 121369143

IUPACtert-butyl 3-[2-(2,6-difluorophenyl)-2-oxoethyl]-4-oxopiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=O)C(CC(=O)c2c(F)cccc2F)C1
InChIInChI=1S/C18H21F2NO4/c1-18(2,3)25-17(24)21-8-7-14(22)11(10-21)9-15(23)16-12(19)5-4-6-13(16)20/h4-6,11H,7-10H2,1-3H3
InChIKeyAOYNEMNNWYMDMO-UHFFFAOYSA-N
MW353.37 g/mol
LogP3.36
Rot. Bonds3

About tert-butyl 3-[2-(2,6-difluorophenyl)-2-oxoethyl]-4-oxopiperidine-1-carboxylate

tert-butyl 3-[2-(2,6-difluorophenyl)-2-oxoethyl]-4-oxopiperidine-1-carboxylate (PubChem CID 121369143) has the molecular formula C18H21F2NO4 and a molecular weight of 353.37 g/mol. Its IUPAC name is tert-butyl 3-[2-(2,6-difluorophenyl)-2-oxoethyl]-4-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(2,6-difluorophenyl)-2-oxoethyl]-4-oxopiperidine-1-carboxylate
PubChem CID121369143
Molecular FormulaC18H21F2NO4
Molecular Weight353.37 g/mol
Exact Mass353.14
IUPAC Nametert-butyl 3-[2-(2,6-difluorophenyl)-2-oxoethyl]-4-oxopiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=O)C(CC(=O)c2c(F)cccc2F)C1
InChIInChI=1S/C18H21F2NO4/c1-18(2,3)25-17(24)21-8-7-14(22)11(10-21)9-15(23)16-12(19)5-4-6-13(16)20/h4-6,11H,7-10H2,1-3H3
InChIKeyAOYNEMNNWYMDMO-UHFFFAOYSA-N
XLogP3.36
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3S)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxopiperidine-1-carboxylate
CID 67334474
tert-butyl 3-(2-hydroxy-2-methylpropyl)-4-oxopiperidine-1-carboxylate
CID 114451413
tert-butyl 4-oxo-3-propylpiperidine-1-carboxylate
CID 57376569
tert-butyl 3-(2,6-difluorobenzoyl)pyrrolidine-1-carboxylate
CID 107091983
tert-butyl 4-oxo-3-(3,3,3-trifluoropropyl)piperidine-1-carboxylate
CID 114451458
tert-butyl (3S)-3-[(3-bromophenyl)methyl]-4-oxopiperidine-1-carboxylate
CID 124678845
tert-butyl 3-(3-methylbutyl)-4-oxopiperidine-1-carboxylate
CID 114451438
tert-butyl 3-[(E)-but-2-enyl]-4-oxopiperidine-1-carboxylate
CID 114451401
tert-butyl 3-(cyclobutylmethyl)-4-oxopiperidine-1-carboxylate
CID 114451411
tert-butyl 4-oxo-3-pent-4-enylpiperidine-1-carboxylate
CID 114451440
tert-butyl 3-(3-hydroxy-2-methylpropyl)-4-oxopiperidine-1-carboxylate
CID 114451390
tert-butyl 3-(3-methylbut-3-enyl)-4-oxopiperidine-1-carboxylate
CID 114473100

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(2,6-difluorophenyl)-2-oxoethyl]-4-oxopiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-(2,6-difluorophenyl)-2-oxoethyl]-4-oxopiperidine-1-carboxylate (CID 121369143) is tert-butyl 3-[2-(2,6-difluorophenyl)-2-oxoethyl]-4-oxopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(2,6-difluorophenyl)-2-oxoethyl]-4-oxopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(2,6-difluorophenyl)-2-oxoethyl]-4-oxopiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(=O)C(CC(=O)c2c(F)cccc2F)C1.
What is the InChIKey of tert-butyl 3-[2-(2,6-difluorophenyl)-2-oxoethyl]-4-oxopiperidine-1-carboxylate?
The InChIKey is AOYNEMNNWYMDMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2NO4/c1-18(2,3)25-17(24)21-8-7-14(22)11(10-21)9-15(23)16-12(19)5-4-6-13(16)20/h4-6,11H,7-10H2,1-3H3.
What are the key properties of tert-butyl 3-[2-(2,6-difluorophenyl)-2-oxoethyl]-4-oxopiperidine-1-carboxylate?
tert-butyl 3-[2-(2,6-difluorophenyl)-2-oxoethyl]-4-oxopiperidine-1-carboxylate has a molecular weight of 353.37 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(2,6-difluorophenyl)-2-oxoethyl]-4-oxopiperidine-1-carboxylate is sourced from PubChem (CID 121369143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).