1-[(1S,5R)-3,6-diazabicyclo[3.2.1]octan-6-yl]ethanone

C8H14N2O — CID 58488076

IUPAC1-[(1S,5R)-3,6-diazabicyclo[3.2.1]octan-6-yl]ethanone
SMILESCC(=O)N1C[C@@H]2CNC[C@H]1C2
InChIInChI=1S/C8H14N2O/c1-6(11)10-5-7-2-8(10)4-9-3-7/h7-9H,2-5H2,1H3/t7-,8+/m0/s1
InChIKeySTSZDVPRZQFLRJ-JGVFFNPUSA-N
MW154.21 g/mol
LogP-0.17
Rot. Bonds

About 1-[(1S,5R)-3,6-diazabicyclo[3.2.1]octan-6-yl]ethanone

1-[(1S,5R)-3,6-diazabicyclo[3.2.1]octan-6-yl]ethanone (PubChem CID 58488076) has the molecular formula C8H14N2O and a molecular weight of 154.21 g/mol. Its IUPAC name is 1-[(1S,5R)-3,6-diazabicyclo[3.2.1]octan-6-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,5R)-3,6-diazabicyclo[3.2.1]octan-6-yl]ethanone
PubChem CID58488076
Molecular FormulaC8H14N2O
Molecular Weight154.21 g/mol
Exact Mass154.11
IUPAC Name1-[(1S,5R)-3,6-diazabicyclo[3.2.1]octan-6-yl]ethanone
SMILESCC(=O)N1C[C@@H]2CNC[C@H]1C2
InChIInChI=1S/C8H14N2O/c1-6(11)10-5-7-2-8(10)4-9-3-7/h7-9H,2-5H2,1H3/t7-,8+/m0/s1
InChIKeySTSZDVPRZQFLRJ-JGVFFNPUSA-N
XLogP-0.17
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl (1R,5S)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate
CID 58488104
tert-butyl (1S,5S)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate
CID 98051561
cyclobutyl-[(1R)-3,6-diazabicyclo[3.2.1]octan-6-yl]methanone
CID 67130731
[(1R,5S)-3,6-diazabicyclo[3.2.1]octan-6-yl]-(2-fluorocyclopropyl)methanone
CID 67130492
cyclobutyl-[(1R,5S)-3,6-diazabicyclo[3.2.1]octan-6-yl]methanone
CID 58488093
[(1R,5S)-3,6-diazabicyclo[3.2.1]octan-6-yl]-[(1S,2S)-2-fluorocyclopropyl]methanone
CID 67130491
1-[(1S,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
CID 124539751
1-(2-azabicyclo[2.2.2]octan-2-yl)ethanone
CID 21357714
(5-chlorofuran-2-yl)-(3,6-diazabicyclo[3.2.1]octan-6-yl)methanone
CID 68602639
tert-butyl (1S,5R)-2,7-diazabicyclo[3.3.1]nonane-2-carboxylate
CID 95396699
[(1R)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-[(2S)-2-fluorocyclopropyl]methanone
CID 45111237
tert-butyl (1S,5R)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate
CID 75534864

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R)-3,6-diazabicyclo[3.2.1]octan-6-yl]ethanone?
The IUPAC name of 1-[(1S,5R)-3,6-diazabicyclo[3.2.1]octan-6-yl]ethanone (CID 58488076) is 1-[(1S,5R)-3,6-diazabicyclo[3.2.1]octan-6-yl]ethanone.
What is the SMILES notation for 1-[(1S,5R)-3,6-diazabicyclo[3.2.1]octan-6-yl]ethanone?
The canonical SMILES for 1-[(1S,5R)-3,6-diazabicyclo[3.2.1]octan-6-yl]ethanone is CC(=O)N1C[C@@H]2CNC[C@H]1C2.
What is the InChIKey of 1-[(1S,5R)-3,6-diazabicyclo[3.2.1]octan-6-yl]ethanone?
The InChIKey is STSZDVPRZQFLRJ-JGVFFNPUSA-N. The full InChI is InChI=1S/C8H14N2O/c1-6(11)10-5-7-2-8(10)4-9-3-7/h7-9H,2-5H2,1H3/t7-,8+/m0/s1.
What are the key properties of 1-[(1S,5R)-3,6-diazabicyclo[3.2.1]octan-6-yl]ethanone?
1-[(1S,5R)-3,6-diazabicyclo[3.2.1]octan-6-yl]ethanone has a molecular weight of 154.21 g/mol, XLogP of -0.17, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R)-3,6-diazabicyclo[3.2.1]octan-6-yl]ethanone is sourced from PubChem (CID 58488076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).