1-[(1R,2S,3S,5S)-3-ethyl-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one

C13H23NO — CID 10242199

IUPAC1-[(1R,2S,3S,5S)-3-ethyl-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one
SMILESCCC(=O)[C@H]1[C@@H](CC)C[C@@H]2CC[C@H]1N2C
InChIInChI=1S/C13H23NO/c1-4-9-8-10-6-7-11(14(10)3)13(9)12(15)5-2/h9-11,13H,4-8H2,1-3H3/t9-,10-,11+,13-/m0/s1
InChIKeyPJJUIEUCPSGLBV-KQXIARHKSA-N
MW209.33 g/mol
LogP2.47
Rot. Bonds3

About 1-[(1R,2S,3S,5S)-3-ethyl-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one

1-[(1R,2S,3S,5S)-3-ethyl-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one (PubChem CID 10242199) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is 1-[(1R,2S,3S,5S)-3-ethyl-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[(1R,2S,3S,5S)-3-ethyl-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one
PubChem CID10242199
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC Name1-[(1R,2S,3S,5S)-3-ethyl-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one
SMILESCCC(=O)[C@H]1[C@@H](CC)C[C@@H]2CC[C@H]1N2C
InChIInChI=1S/C13H23NO/c1-4-9-8-10-6-7-11(14(10)3)13(9)12(15)5-2/h9-11,13H,4-8H2,1-3H3/t9-,10-,11+,13-/m0/s1
InChIKeyPJJUIEUCPSGLBV-KQXIARHKSA-N
XLogP2.47
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(1R,2S,3S,5S)-3-ethyl-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one with MolForge

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Related Compounds

1-(3-Cyclohexyl-8-methyl-8-aza-bicyclo[3.2.1]oct-2-yl)-propan-1-one
CID 44458599
1-(3-Ethyl-8-methyl-8-aza-bicyclo[3.2.1]oct-2-yl)-propan-1-one
CID 44458623
2,8-Dimethyl-8-azabicyclo[3.2.1]octan-3-one
CID 54521676
2-(1-Methylpyrrolidin-2-yl)cyclohexan-1-one
CID 71683276
2-Methyl-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-one
CID 54292616
8-Methyl-2-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-one
CID 54471378
2,4-Dimethyl-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-one
CID 57195571
(1R,2R,5S)-8-(3-fluoropropyl)-2-methyl-8-azabicyclo[3.2.1]octan-3-one
CID 67209139
8-(3-Fluoropropyl)-1-methyl-8-azabicyclo[3.2.1]octan-3-one
CID 123895532
1-(8-Methyl-8-azabicyclo[3.2.1]octan-2-yl)ethanone
CID 18995706
2beta-Propanoyl tropane
CID 129712120
4,4,4-Trifluoro-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)butan-1-one
CID 112680637

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,3S,5S)-3-ethyl-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one?
The IUPAC name of 1-[(1R,2S,3S,5S)-3-ethyl-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one (CID 10242199) is 1-[(1R,2S,3S,5S)-3-ethyl-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one.
What is the SMILES notation for 1-[(1R,2S,3S,5S)-3-ethyl-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one?
The canonical SMILES for 1-[(1R,2S,3S,5S)-3-ethyl-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one is CCC(=O)[C@H]1[C@@H](CC)C[C@@H]2CC[C@H]1N2C.
What is the InChIKey of 1-[(1R,2S,3S,5S)-3-ethyl-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one?
The InChIKey is PJJUIEUCPSGLBV-KQXIARHKSA-N. The full InChI is InChI=1S/C13H23NO/c1-4-9-8-10-6-7-11(14(10)3)13(9)12(15)5-2/h9-11,13H,4-8H2,1-3H3/t9-,10-,11+,13-/m0/s1.
What are the key properties of 1-[(1R,2S,3S,5S)-3-ethyl-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one?
1-[(1R,2S,3S,5S)-3-ethyl-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one has a molecular weight of 209.33 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,3S,5S)-3-ethyl-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one is sourced from PubChem (CID 10242199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).