tert-butyl 2-(2,6-dioxocyclohexyl)piperidine-1-carboxylate

C16H25NO4 — CID 103845860

IUPACtert-butyl 2-(2,6-dioxocyclohexyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1C1C(=O)CCCC1=O
InChIInChI=1S/C16H25NO4/c1-16(2,3)21-15(20)17-10-5-4-7-11(17)14-12(18)8-6-9-13(14)19/h11,14H,4-10H2,1-3H3
InChIKeySPPJJELXXFVETM-UHFFFAOYSA-N
MW295.38 g/mol
LogP2.71
Rot. Bonds1

About tert-butyl 2-(2,6-dioxocyclohexyl)piperidine-1-carboxylate

tert-butyl 2-(2,6-dioxocyclohexyl)piperidine-1-carboxylate (PubChem CID 103845860) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is tert-butyl 2-(2,6-dioxocyclohexyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2,6-dioxocyclohexyl)piperidine-1-carboxylate
PubChem CID103845860
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Nametert-butyl 2-(2,6-dioxocyclohexyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1C1C(=O)CCCC1=O
InChIInChI=1S/C16H25NO4/c1-16(2,3)21-15(20)17-10-5-4-7-11(17)14-12(18)8-6-9-13(14)19/h11,14H,4-10H2,1-3H3
InChIKeySPPJJELXXFVETM-UHFFFAOYSA-N
XLogP2.71
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.71
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

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CID 101323143
tert-butyl 2-cyclohexylpiperidine-1-carboxylate
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CID 86334648
tert-butyl 7-oxo-3,4,5,5a,6,8,9,9a-octahydro-2H-benzo[b]azepine-1-carboxylate
CID 83488863
tert-butyl 7-oxo-2-azabicyclo[4.2.0]octane-2-carboxylate
CID 58739322
tert-butyl 2-(oxiran-2-yl)piperidine-1-carboxylate
CID 102537761
tert-butyl 2-(2,4-dimethyl-6-oxocyclohexyl)piperidine-1-carboxylate
CID 103724103
tert-butyl 2-(3-oxocyclopentyl)pyrrolidine-1-carboxylate
CID 139022722
(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 10704682
tert-butyl 2-hydroxypiperidine-1-carboxylate
CID 10655694
tert-butyl 2-methylpiperidine-1-carboxylate;ethane
CID 153328823

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2,6-dioxocyclohexyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(2,6-dioxocyclohexyl)piperidine-1-carboxylate (CID 103845860) is tert-butyl 2-(2,6-dioxocyclohexyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(2,6-dioxocyclohexyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(2,6-dioxocyclohexyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC1C1C(=O)CCCC1=O.
What is the InChIKey of tert-butyl 2-(2,6-dioxocyclohexyl)piperidine-1-carboxylate?
The InChIKey is SPPJJELXXFVETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-16(2,3)21-15(20)17-10-5-4-7-11(17)14-12(18)8-6-9-13(14)19/h11,14H,4-10H2,1-3H3.
What are the key properties of tert-butyl 2-(2,6-dioxocyclohexyl)piperidine-1-carboxylate?
tert-butyl 2-(2,6-dioxocyclohexyl)piperidine-1-carboxylate has a molecular weight of 295.38 g/mol, XLogP of 2.71, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2,6-dioxocyclohexyl)piperidine-1-carboxylate is sourced from PubChem (CID 103845860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).