tert-butyl 2-(2,4-dimethyl-6-oxocyclohexyl)piperidine-1-carboxylate

C18H31NO3 — CID 103724103

IUPACtert-butyl 2-(2,4-dimethyl-6-oxocyclohexyl)piperidine-1-carboxylate
SMILESCC1CC(=O)C(C2CCCCN2C(=O)OC(C)(C)C)C(C)C1
InChIInChI=1S/C18H31NO3/c1-12-10-13(2)16(15(20)11-12)14-8-6-7-9-19(14)17(21)22-18(3,4)5/h12-14,16H,6-11H2,1-5H3
InChIKeyYSVRZTFMNISQGC-UHFFFAOYSA-N
MW309.45 g/mol
LogP4.03
Rot. Bonds1

About tert-butyl 2-(2,4-dimethyl-6-oxocyclohexyl)piperidine-1-carboxylate

tert-butyl 2-(2,4-dimethyl-6-oxocyclohexyl)piperidine-1-carboxylate (PubChem CID 103724103) has the molecular formula C18H31NO3 and a molecular weight of 309.45 g/mol. Its IUPAC name is tert-butyl 2-(2,4-dimethyl-6-oxocyclohexyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2,4-dimethyl-6-oxocyclohexyl)piperidine-1-carboxylate
PubChem CID103724103
Molecular FormulaC18H31NO3
Molecular Weight309.45 g/mol
Exact Mass309.23
IUPAC Nametert-butyl 2-(2,4-dimethyl-6-oxocyclohexyl)piperidine-1-carboxylate
SMILESCC1CC(=O)C(C2CCCCN2C(=O)OC(C)(C)C)C(C)C1
InChIInChI=1S/C18H31NO3/c1-12-10-13(2)16(15(20)11-12)14-8-6-7-9-19(14)17(21)22-18(3,4)5/h12-14,16H,6-11H2,1-5H3
InChIKeyYSVRZTFMNISQGC-UHFFFAOYSA-N
XLogP4.03
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (5aR,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepine-1-carboxylate
CID 178143547
tert-butyl 2-cyclohexylpiperidine-1-carboxylate
CID 164666573
tert-butyl 2-(2,6-dioxocyclohexyl)piperidine-1-carboxylate
CID 103845860
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CID 83488863
tert-butyl 2-methylpiperidine-1-carboxylate;ethane
CID 153328823
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-oxo-3H-furan-3-yl)piperidine-1-carboxylate
CID 139836504
tert-butyl 2,5-dimethyl-3-oxopiperidine-1-carboxylate
CID 155819641
tert-butyl 2-hydroxypiperidine-1-carboxylate
CID 10655694
tert-butyl 2-piperidin-4-ylazepane-1-carboxylate
CID 64612498

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2,4-dimethyl-6-oxocyclohexyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(2,4-dimethyl-6-oxocyclohexyl)piperidine-1-carboxylate (CID 103724103) is tert-butyl 2-(2,4-dimethyl-6-oxocyclohexyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(2,4-dimethyl-6-oxocyclohexyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(2,4-dimethyl-6-oxocyclohexyl)piperidine-1-carboxylate is CC1CC(=O)C(C2CCCCN2C(=O)OC(C)(C)C)C(C)C1.
What is the InChIKey of tert-butyl 2-(2,4-dimethyl-6-oxocyclohexyl)piperidine-1-carboxylate?
The InChIKey is YSVRZTFMNISQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO3/c1-12-10-13(2)16(15(20)11-12)14-8-6-7-9-19(14)17(21)22-18(3,4)5/h12-14,16H,6-11H2,1-5H3.
What are the key properties of tert-butyl 2-(2,4-dimethyl-6-oxocyclohexyl)piperidine-1-carboxylate?
tert-butyl 2-(2,4-dimethyl-6-oxocyclohexyl)piperidine-1-carboxylate has a molecular weight of 309.45 g/mol, XLogP of 4.03, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2,4-dimethyl-6-oxocyclohexyl)piperidine-1-carboxylate is sourced from PubChem (CID 103724103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).