tert-butyl 2-methyl-6-(5-methyl-2-oxocyclohexyl)piperidine-1-carboxylate

C18H31NO3 — CID 104892476

IUPACtert-butyl 2-methyl-6-(5-methyl-2-oxocyclohexyl)piperidine-1-carboxylate
SMILESCC1CCC(=O)C(C2CCCC(C)N2C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H31NO3/c1-12-9-10-16(20)14(11-12)15-8-6-7-13(2)19(15)17(21)22-18(3,4)5/h12-15H,6-11H2,1-5H3
InChIKeyOMGVZCNTUGTEOQ-UHFFFAOYSA-N
MW309.45 g/mol
LogP4.17
Rot. Bonds1

About tert-butyl 2-methyl-6-(5-methyl-2-oxocyclohexyl)piperidine-1-carboxylate

tert-butyl 2-methyl-6-(5-methyl-2-oxocyclohexyl)piperidine-1-carboxylate (PubChem CID 104892476) has the molecular formula C18H31NO3 and a molecular weight of 309.45 g/mol. Its IUPAC name is tert-butyl 2-methyl-6-(5-methyl-2-oxocyclohexyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-methyl-6-(5-methyl-2-oxocyclohexyl)piperidine-1-carboxylate
PubChem CID104892476
Molecular FormulaC18H31NO3
Molecular Weight309.45 g/mol
Exact Mass309.23
IUPAC Nametert-butyl 2-methyl-6-(5-methyl-2-oxocyclohexyl)piperidine-1-carboxylate
SMILESCC1CCC(=O)C(C2CCCC(C)N2C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H31NO3/c1-12-9-10-16(20)14(11-12)15-8-6-7-13(2)19(15)17(21)22-18(3,4)5/h12-15H,6-11H2,1-5H3
InChIKeyOMGVZCNTUGTEOQ-UHFFFAOYSA-N
XLogP4.17
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 ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-methyl-6-(2-oxocyclopentyl)piperidine-1-carboxylate
CID 116685241
tert-butyl 2-methyl-6-(2-oxocycloheptyl)piperidine-1-carboxylate
CID 104892473
tert-butyl (6R)-2,6-dimethylpiperidine-1-carboxylate
CID 144878026
tert-butyl (1R,5R)-2,6-dioxo-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 71724109
tert-butyl (5R)-2-hydroxy-5-methylpyrrolidine-1-carboxylate
CID 90048538
tert-butyl 2-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
CID 68993003
tert-butyl (5R)-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 169176648
tert-butyl (2R,6R)-2,6-dimethyl-4-oxopiperidine-1-carboxylate;trans-(3S,5S)-3,5-dimethylcyclohexan-1-one
CID 158199472
tert-butyl (3aR,7aS)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate
CID 86334648
tert-butyl 2,4,6,8-tetramethyl-5-oxoazocane-1-carboxylate
CID 123266281
tert-butyl (1S,5S)-3-oxo-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 86811260
tert-butyl (1S,2S,8R,11R,12S,13R,16S,18R)-12-hydroxy-16-methyl-9-oxo-17-azapentacyclo[10.7.1.02,11.03,8.013,18]icosane-17-carboxylate
CID 134943520

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-6-(5-methyl-2-oxocyclohexyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-methyl-6-(5-methyl-2-oxocyclohexyl)piperidine-1-carboxylate (CID 104892476) is tert-butyl 2-methyl-6-(5-methyl-2-oxocyclohexyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-methyl-6-(5-methyl-2-oxocyclohexyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-methyl-6-(5-methyl-2-oxocyclohexyl)piperidine-1-carboxylate is CC1CCC(=O)C(C2CCCC(C)N2C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 2-methyl-6-(5-methyl-2-oxocyclohexyl)piperidine-1-carboxylate?
The InChIKey is OMGVZCNTUGTEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO3/c1-12-9-10-16(20)14(11-12)15-8-6-7-13(2)19(15)17(21)22-18(3,4)5/h12-15H,6-11H2,1-5H3.
What are the key properties of tert-butyl 2-methyl-6-(5-methyl-2-oxocyclohexyl)piperidine-1-carboxylate?
tert-butyl 2-methyl-6-(5-methyl-2-oxocyclohexyl)piperidine-1-carboxylate has a molecular weight of 309.45 g/mol, XLogP of 4.17, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-6-(5-methyl-2-oxocyclohexyl)piperidine-1-carboxylate is sourced from PubChem (CID 104892476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).