tert-butyl 2-methyl-6-(2-oxocycloheptyl)piperidine-1-carboxylate

C18H31NO3 — CID 104892473

IUPACtert-butyl 2-methyl-6-(2-oxocycloheptyl)piperidine-1-carboxylate
SMILESCC1CCCC(C2CCCCCC2=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H31NO3/c1-13-9-8-11-15(14-10-6-5-7-12-16(14)20)19(13)17(21)22-18(2,3)4/h13-15H,5-12H2,1-4H3
InChIKeyLBLXFJRNQQCLBV-UHFFFAOYSA-N
MW309.45 g/mol
LogP4.31
Rot. Bonds1

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

tert-butyl 2-methyl-6-(2-oxocycloheptyl)piperidine-1-carboxylate (PubChem CID 104892473) has the molecular formula C18H31NO3 and a molecular weight of 309.45 g/mol. Its IUPAC name is tert-butyl 2-methyl-6-(2-oxocycloheptyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-methyl-6-(2-oxocycloheptyl)piperidine-1-carboxylate
PubChem CID104892473
Molecular FormulaC18H31NO3
Molecular Weight309.45 g/mol
Exact Mass309.23
IUPAC Nametert-butyl 2-methyl-6-(2-oxocycloheptyl)piperidine-1-carboxylate
SMILESCC1CCCC(C2CCCCCC2=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H31NO3/c1-13-9-8-11-15(14-10-6-5-7-12-16(14)20)19(13)17(21)22-18(2,3)4/h13-15H,5-12H2,1-4H3
InChIKeyLBLXFJRNQQCLBV-UHFFFAOYSA-N
XLogP4.31
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 ≤ 54.31
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-(5-methyl-2-oxocyclohexyl)piperidine-1-carboxylate
CID 104892476
tert-butyl (6R)-2,6-dimethylpiperidine-1-carboxylate
CID 144878026
tert-butyl (2R,4aS,7R,8aS)-7-[(1S,4aS,8aR)-4-oxo-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-2-methyl-5-oxo-2,3,4,4a,6,7,8,8a-octahydroquinoline-1-carboxylate
CID 139252605
tert-butyl (3aR,7aS)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate
CID 86334648
tert-butyl (1R,5R)-2,6-dioxo-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 71724109
tert-butyl (1S,2S,3S,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 46938876
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
tert-butyl (5R)-2-hydroxy-5-methylpyrrolidine-1-carboxylate
CID 90048538
tert-butyl 2-(2-cyclohexyl-2-oxoethyl)-6-methylpiperidine-1-carboxylate
CID 104892491
tert-butyl 7-oxo-2-azabicyclo[4.2.0]octane-2-carboxylate
CID 58739322
tert-butyl (2S,4aR,8R,8aR)-8-[(1R,4aR,8aR)-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-2-methyl-6-oxo-2,3,4,4a,5,7,8,8a-octahydroquinoline-1-carboxylate
CID 134834960

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-6-(2-oxocycloheptyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-methyl-6-(2-oxocycloheptyl)piperidine-1-carboxylate (CID 104892473) is tert-butyl 2-methyl-6-(2-oxocycloheptyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-methyl-6-(2-oxocycloheptyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-methyl-6-(2-oxocycloheptyl)piperidine-1-carboxylate is CC1CCCC(C2CCCCCC2=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-methyl-6-(2-oxocycloheptyl)piperidine-1-carboxylate?
The InChIKey is LBLXFJRNQQCLBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO3/c1-13-9-8-11-15(14-10-6-5-7-12-16(14)20)19(13)17(21)22-18(2,3)4/h13-15H,5-12H2,1-4H3.
What are the key properties of tert-butyl 2-methyl-6-(2-oxocycloheptyl)piperidine-1-carboxylate?
tert-butyl 2-methyl-6-(2-oxocycloheptyl)piperidine-1-carboxylate has a molecular weight of 309.45 g/mol, XLogP of 4.31, 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-(2-oxocycloheptyl)piperidine-1-carboxylate is sourced from PubChem (CID 104892473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).