1-[(1S,5S)-3,6-diazabicyclo[3.2.1]octan-3-yl]pent-3-en-1-one

C11H18N2O — CID 67130620

IUPAC1-[(1S,5S)-3,6-diazabicyclo[3.2.1]octan-3-yl]pent-3-en-1-one
SMILESCC=CCC(=O)N1C[C@@H]2CN[C@@H](C2)C1
InChIInChI=1S/C11H18N2O/c1-2-3-4-11(14)13-7-9-5-10(8-13)12-6-9/h2-3,9-10,12H,4-8H2,1H3/t9-,10-/m0/s1
InChIKeyGWYDHKXHKZTRFV-UWVGGRQHSA-N
MW194.28 g/mol
LogP0.77
Rot. Bonds2

About 1-[(1S,5S)-3,6-diazabicyclo[3.2.1]octan-3-yl]pent-3-en-1-one

1-[(1S,5S)-3,6-diazabicyclo[3.2.1]octan-3-yl]pent-3-en-1-one (PubChem CID 67130620) has the molecular formula C11H18N2O and a molecular weight of 194.28 g/mol. Its IUPAC name is 1-[(1S,5S)-3,6-diazabicyclo[3.2.1]octan-3-yl]pent-3-en-1-one.

Molecular Properties

Compound Name1-[(1S,5S)-3,6-diazabicyclo[3.2.1]octan-3-yl]pent-3-en-1-one
PubChem CID67130620
Molecular FormulaC11H18N2O
Molecular Weight194.28 g/mol
Exact Mass194.14
IUPAC Name1-[(1S,5S)-3,6-diazabicyclo[3.2.1]octan-3-yl]pent-3-en-1-one
SMILESCC=CCC(=O)N1C[C@@H]2CN[C@@H](C2)C1
InChIInChI=1S/C11H18N2O/c1-2-3-4-11(14)13-7-9-5-10(8-13)12-6-9/h2-3,9-10,12H,4-8H2,1H3/t9-,10-/m0/s1
InChIKeyGWYDHKXHKZTRFV-UWVGGRQHSA-N
XLogP0.77
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.28
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Cyclopent-3-en-1-yl(3,6-diazabicyclo[3.2.2]nonan-3-yl)methanone
CID 45110663
Cyclopent-3-en-1-yl(3,6-diazabicyclo[3.2.2]nonan-6-yl)methanone
CID 45111386
Cyclopent-3-en-1-yl(3,6-diazabicyclo[3.2.1]octan-6-yl)methanone
CID 58488069
Cyclopent-3-en-1-yl(3,6-diazabicyclo[3.2.1]octan-3-yl)methanone
CID 58488084
cyclopent-3-en-1-yl-[(1R,5R)-3,6-diazabicyclo[3.2.1]octan-3-yl]methanone
CID 58488101
(E)-1-[(1S,5S)-3,6-diazabicyclo[3.2.1]octan-3-yl]pent-3-en-1-one
CID 58488124
cyclopent-3-en-1-yl-[(1S,5S)-3,6-diazabicyclo[3.2.1]octan-3-yl]methanone
CID 67130729
(2E,4Z)-1-(3,6-diazabicyclo[3.2.1]octan-3-yl)-2-methylhexa-2,4-dien-1-one
CID 89241215
(2E)-1-[(1S,5S)-3,6-diazabicyclo[3.2.1]octan-3-yl]-3-ethylocta-2,5-diene-1,4-dione
CID 141257564
(E)-1-(3,6-diazabicyclo[3.2.2]nonan-3-yl)pent-3-en-1-one
CID 143861064
3-(Cyclopent-3-en-1-ylamino)-1-(3-methylpiperidin-1-yl)propan-1-one
CID 50965429
1-[2-(Cyclohex-3-en-1-ylmethylamino)propyl]pyrrolidin-2-one
CID 54865946

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5S)-3,6-diazabicyclo[3.2.1]octan-3-yl]pent-3-en-1-one?
The IUPAC name of 1-[(1S,5S)-3,6-diazabicyclo[3.2.1]octan-3-yl]pent-3-en-1-one (CID 67130620) is 1-[(1S,5S)-3,6-diazabicyclo[3.2.1]octan-3-yl]pent-3-en-1-one.
What is the SMILES notation for 1-[(1S,5S)-3,6-diazabicyclo[3.2.1]octan-3-yl]pent-3-en-1-one?
The canonical SMILES for 1-[(1S,5S)-3,6-diazabicyclo[3.2.1]octan-3-yl]pent-3-en-1-one is CC=CCC(=O)N1C[C@@H]2CN[C@@H](C2)C1.
What is the InChIKey of 1-[(1S,5S)-3,6-diazabicyclo[3.2.1]octan-3-yl]pent-3-en-1-one?
The InChIKey is GWYDHKXHKZTRFV-UWVGGRQHSA-N. The full InChI is InChI=1S/C11H18N2O/c1-2-3-4-11(14)13-7-9-5-10(8-13)12-6-9/h2-3,9-10,12H,4-8H2,1H3/t9-,10-/m0/s1.
What are the key properties of 1-[(1S,5S)-3,6-diazabicyclo[3.2.1]octan-3-yl]pent-3-en-1-one?
1-[(1S,5S)-3,6-diazabicyclo[3.2.1]octan-3-yl]pent-3-en-1-one has a molecular weight of 194.28 g/mol, XLogP of 0.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5S)-3,6-diazabicyclo[3.2.1]octan-3-yl]pent-3-en-1-one is sourced from PubChem (CID 67130620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).