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

C11H18N2O — CID 58488124

IUPAC(E)-1-[(1S,5S)-3,6-diazabicyclo[3.2.1]octan-3-yl]pent-3-en-1-one
SMILESC/C=C/CC(=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/b3-2+/t9-,10-/m0/s1
InChIKeyGWYDHKXHKZTRFV-AQHVTNBVSA-N
MW194.28 g/mol
LogP0.77
Rot. Bonds2

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

(E)-1-[(1S,5S)-3,6-diazabicyclo[3.2.1]octan-3-yl]pent-3-en-1-one (PubChem CID 58488124) has the molecular formula C11H18N2O and a molecular weight of 194.28 g/mol. Its IUPAC name is (E)-1-[(1S,5S)-3,6-diazabicyclo[3.2.1]octan-3-yl]pent-3-en-1-one.

Molecular Properties

Compound Name(E)-1-[(1S,5S)-3,6-diazabicyclo[3.2.1]octan-3-yl]pent-3-en-1-one
PubChem CID58488124
Molecular FormulaC11H18N2O
Molecular Weight194.28 g/mol
Exact Mass194.14
IUPAC Name(E)-1-[(1S,5S)-3,6-diazabicyclo[3.2.1]octan-3-yl]pent-3-en-1-one
SMILESC/C=C/CC(=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/b3-2+/t9-,10-/m0/s1
InChIKeyGWYDHKXHKZTRFV-AQHVTNBVSA-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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Frequently Asked Questions

What is the IUPAC name of (E)-1-[(1S,5S)-3,6-diazabicyclo[3.2.1]octan-3-yl]pent-3-en-1-one?
The IUPAC name of (E)-1-[(1S,5S)-3,6-diazabicyclo[3.2.1]octan-3-yl]pent-3-en-1-one (CID 58488124) is (E)-1-[(1S,5S)-3,6-diazabicyclo[3.2.1]octan-3-yl]pent-3-en-1-one.
What is the SMILES notation for (E)-1-[(1S,5S)-3,6-diazabicyclo[3.2.1]octan-3-yl]pent-3-en-1-one?
The canonical SMILES for (E)-1-[(1S,5S)-3,6-diazabicyclo[3.2.1]octan-3-yl]pent-3-en-1-one is C/C=C/CC(=O)N1C[C@@H]2CN[C@@H](C2)C1.
What is the InChIKey of (E)-1-[(1S,5S)-3,6-diazabicyclo[3.2.1]octan-3-yl]pent-3-en-1-one?
The InChIKey is GWYDHKXHKZTRFV-AQHVTNBVSA-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/b3-2+/t9-,10-/m0/s1.
What are the key properties of (E)-1-[(1S,5S)-3,6-diazabicyclo[3.2.1]octan-3-yl]pent-3-en-1-one?
(E)-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 (E)-1-[(1S,5S)-3,6-diazabicyclo[3.2.1]octan-3-yl]pent-3-en-1-one is sourced from PubChem (CID 58488124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).