[(1S,3R,4R)-3-methyl-6-oxo-2-azabicyclo[2.2.2]octan-1-yl] 2-methyloctanoate

C17H29NO3 — CID 175070815

IUPAC[(1S,3R,4R)-3-methyl-6-oxo-2-azabicyclo[2.2.2]octan-1-yl] 2-methyloctanoate
SMILESCCCCCCC(C)C(=O)O[C@@]12CC[C@H](CC1=O)[C@@H](C)N2
InChIInChI=1S/C17H29NO3/c1-4-5-6-7-8-12(2)16(20)21-17-10-9-14(11-15(17)19)13(3)18-17/h12-14,18H,4-11H2,1-3H3/t12?,13-,14-,17+/m1/s1
InChIKeyGIBABAXHRBJIGT-XMTFAYGESA-N
MW295.42 g/mol
LogP3.19
Rot. Bonds7

About [(1S,3R,4R)-3-methyl-6-oxo-2-azabicyclo[2.2.2]octan-1-yl] 2-methyloctanoate

[(1S,3R,4R)-3-methyl-6-oxo-2-azabicyclo[2.2.2]octan-1-yl] 2-methyloctanoate (PubChem CID 175070815) has the molecular formula C17H29NO3 and a molecular weight of 295.42 g/mol. Its IUPAC name is [(1S,3R,4R)-3-methyl-6-oxo-2-azabicyclo[2.2.2]octan-1-yl] 2-methyloctanoate.

Molecular Properties

Compound Name[(1S,3R,4R)-3-methyl-6-oxo-2-azabicyclo[2.2.2]octan-1-yl] 2-methyloctanoate
PubChem CID175070815
Molecular FormulaC17H29NO3
Molecular Weight295.42 g/mol
Exact Mass295.21
IUPAC Name[(1S,3R,4R)-3-methyl-6-oxo-2-azabicyclo[2.2.2]octan-1-yl] 2-methyloctanoate
SMILESCCCCCCC(C)C(=O)O[C@@]12CC[C@H](CC1=O)[C@@H](C)N2
InChIInChI=1S/C17H29NO3/c1-4-5-6-7-8-12(2)16(20)21-17-10-9-14(11-15(17)19)13(3)18-17/h12-14,18H,4-11H2,1-3H3/t12?,13-,14-,17+/m1/s1
InChIKeyGIBABAXHRBJIGT-XMTFAYGESA-N
XLogP3.19
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.42
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(1S,3R,4R)-3-methyl-6-oxo-2-azabicyclo[2.2.2]octan-1-yl] 2-methyloctanoate with MolForge

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Related Compounds

1-bicyclo[2.2.1]heptanyl 2-methyloctanoate
CID 175460609
hexyl 2-methyldodecanoate
CID 174392697
dodecyl 2-methyltetradecanoate
CID 88541423
butyl 2-methyloctanoate
CID 54180722
2-methyloctanoyl 2-methyloctaneperoxoate
CID 71367675
12-hydroxyoctadecyl 2-methyl-3-oxo-3-[(2S)-5-oxopyrrolidin-2-yl]propanoate
CID 22839958
methyl (2R)-2-methyltetradecanoate
CID 163045577
methyl (2R)-2-methylnonanoate
CID 12525305
methyl (2S)-2-methylnonanoate
CID 12525304
[3-(2-methylheptanoyloxy)cyclohexyl] 2-methylheptanoate
CID 74220966
methyl 2-(cyclopentylamino)nonanoate
CID 54894298
dodecyl 2-methylhexanoate
CID 20682052

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,4R)-3-methyl-6-oxo-2-azabicyclo[2.2.2]octan-1-yl] 2-methyloctanoate?
The IUPAC name of [(1S,3R,4R)-3-methyl-6-oxo-2-azabicyclo[2.2.2]octan-1-yl] 2-methyloctanoate (CID 175070815) is [(1S,3R,4R)-3-methyl-6-oxo-2-azabicyclo[2.2.2]octan-1-yl] 2-methyloctanoate.
What is the SMILES notation for [(1S,3R,4R)-3-methyl-6-oxo-2-azabicyclo[2.2.2]octan-1-yl] 2-methyloctanoate?
The canonical SMILES for [(1S,3R,4R)-3-methyl-6-oxo-2-azabicyclo[2.2.2]octan-1-yl] 2-methyloctanoate is CCCCCCC(C)C(=O)O[C@@]12CC[C@H](CC1=O)[C@@H](C)N2.
What is the InChIKey of [(1S,3R,4R)-3-methyl-6-oxo-2-azabicyclo[2.2.2]octan-1-yl] 2-methyloctanoate?
The InChIKey is GIBABAXHRBJIGT-XMTFAYGESA-N. The full InChI is InChI=1S/C17H29NO3/c1-4-5-6-7-8-12(2)16(20)21-17-10-9-14(11-15(17)19)13(3)18-17/h12-14,18H,4-11H2,1-3H3/t12?,13-,14-,17+/m1/s1.
What are the key properties of [(1S,3R,4R)-3-methyl-6-oxo-2-azabicyclo[2.2.2]octan-1-yl] 2-methyloctanoate?
[(1S,3R,4R)-3-methyl-6-oxo-2-azabicyclo[2.2.2]octan-1-yl] 2-methyloctanoate has a molecular weight of 295.42 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,4R)-3-methyl-6-oxo-2-azabicyclo[2.2.2]octan-1-yl] 2-methyloctanoate is sourced from PubChem (CID 175070815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).