ethyl (8-methyl-3-oxo-8-azabicyclo[3.2.1]octan-6-yl) carbonate

C11H17NO4 — CID 131865736

IUPACethyl (8-methyl-3-oxo-8-azabicyclo[3.2.1]octan-6-yl) carbonate
SMILESCCOC(=O)OC1CC2CC(=O)CC1N2C
InChIInChI=1S/C11H17NO4/c1-3-15-11(14)16-10-5-7-4-8(13)6-9(10)12(7)2/h7,9-10H,3-6H2,1-2H3
InChIKeyUHEASDLMZUWLBO-UHFFFAOYSA-N
MW227.26 g/mol
LogP0.96
Rot. Bonds2

About ethyl (8-methyl-3-oxo-8-azabicyclo[3.2.1]octan-6-yl) carbonate

ethyl (8-methyl-3-oxo-8-azabicyclo[3.2.1]octan-6-yl) carbonate (PubChem CID 131865736) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is ethyl (8-methyl-3-oxo-8-azabicyclo[3.2.1]octan-6-yl) carbonate.

Molecular Properties

Compound Nameethyl (8-methyl-3-oxo-8-azabicyclo[3.2.1]octan-6-yl) carbonate
PubChem CID131865736
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Nameethyl (8-methyl-3-oxo-8-azabicyclo[3.2.1]octan-6-yl) carbonate
SMILESCCOC(=O)OC1CC2CC(=O)CC1N2C
InChIInChI=1S/C11H17NO4/c1-3-15-11(14)16-10-5-7-4-8(13)6-9(10)12(7)2/h7,9-10H,3-6H2,1-2H3
InChIKeyUHEASDLMZUWLBO-UHFFFAOYSA-N
XLogP0.96
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(6R)-6-methoxy-8-methyl-8-azabicyclo[3.2.1]octan-3-one
CID 45357850
[2,4-bis(ethoxycarbonyloxy)cyclohexyl] ethyl carbonate
CID 23066426
[(1R,2S)-2-aminocyclohexyl] ethyl carbonate
CID 70041811
ethyl 2-(3-oxo-8-azabicyclo[3.2.1]octan-8-yl)acetate
CID 62739790
(1R,5R,6S,7R)-6,7-dihydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-one
CID 98398544
cis-diethyl (1S,2R)-4-oxocyclopentane-1,2-dicarboxylate
CID 26967535
[(1R,2R,3S,5S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate
CID 67807585
6-hydroxy-9-methyl-9-azabicyclo[3.3.1]nonan-3-one
CID 573423
[(1S,4R)-4-ethoxycarbonyloxycyclopent-2-en-1-yl] ethyl carbonate
CID 10514412
ethyl 5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 59789428
ethyl 5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylate
CID 73030532
[(1R,3R,5R,6S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] acetate
CID 124928936

Frequently Asked Questions

What is the IUPAC name of ethyl (8-methyl-3-oxo-8-azabicyclo[3.2.1]octan-6-yl) carbonate?
The IUPAC name of ethyl (8-methyl-3-oxo-8-azabicyclo[3.2.1]octan-6-yl) carbonate (CID 131865736) is ethyl (8-methyl-3-oxo-8-azabicyclo[3.2.1]octan-6-yl) carbonate.
What is the SMILES notation for ethyl (8-methyl-3-oxo-8-azabicyclo[3.2.1]octan-6-yl) carbonate?
The canonical SMILES for ethyl (8-methyl-3-oxo-8-azabicyclo[3.2.1]octan-6-yl) carbonate is CCOC(=O)OC1CC2CC(=O)CC1N2C.
What is the InChIKey of ethyl (8-methyl-3-oxo-8-azabicyclo[3.2.1]octan-6-yl) carbonate?
The InChIKey is UHEASDLMZUWLBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4/c1-3-15-11(14)16-10-5-7-4-8(13)6-9(10)12(7)2/h7,9-10H,3-6H2,1-2H3.
What are the key properties of ethyl (8-methyl-3-oxo-8-azabicyclo[3.2.1]octan-6-yl) carbonate?
ethyl (8-methyl-3-oxo-8-azabicyclo[3.2.1]octan-6-yl) carbonate has a molecular weight of 227.26 g/mol, XLogP of 0.96, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (8-methyl-3-oxo-8-azabicyclo[3.2.1]octan-6-yl) carbonate is sourced from PubChem (CID 131865736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).