(9Z,10aR)-2,5,6,7,8,10a-hexahydro-1H-pyrrolo[1,2-a]azocin-3-one

C10H15NO — CID 44598023

IUPAC(9Z,10aR)-2,5,6,7,8,10a-hexahydro-1H-pyrrolo[1,2-a]azocin-3-one
SMILESO=C1CC[C@@H]2/C=C\CCCCN12
InChIInChI=1S/C10H15NO/c12-10-7-6-9-5-3-1-2-4-8-11(9)10/h3,5,9H,1-2,4,6-8H2/b5-3-/t9-/m0/s1
InChIKeyKQGOCYVQEPPVDF-LVCFMKKZSA-N
MW165.24 g/mol
LogP1.72
Rot. Bonds

About (9Z,10aR)-2,5,6,7,8,10a-hexahydro-1H-pyrrolo[1,2-a]azocin-3-one

(9Z,10aR)-2,5,6,7,8,10a-hexahydro-1H-pyrrolo[1,2-a]azocin-3-one (PubChem CID 44598023) has the molecular formula C10H15NO and a molecular weight of 165.24 g/mol. Its IUPAC name is (9Z,10aR)-2,5,6,7,8,10a-hexahydro-1H-pyrrolo[1,2-a]azocin-3-one.

Molecular Properties

Compound Name(9Z,10aR)-2,5,6,7,8,10a-hexahydro-1H-pyrrolo[1,2-a]azocin-3-one
PubChem CID44598023
Molecular FormulaC10H15NO
Molecular Weight165.24 g/mol
Exact Mass165.12
IUPAC Name(9Z,10aR)-2,5,6,7,8,10a-hexahydro-1H-pyrrolo[1,2-a]azocin-3-one
SMILESO=C1CC[C@@H]2/C=C\CCCCN12
InChIInChI=1S/C10H15NO/c12-10-7-6-9-5-3-1-2-4-8-11(9)10/h3,5,9H,1-2,4,6-8H2/b5-3-/t9-/m0/s1
InChIKeyKQGOCYVQEPPVDF-LVCFMKKZSA-N
XLogP1.72
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (9Z,10aR)-2,5,6,7,8,10a-hexahydro-1H-pyrrolo[1,2-a]azocin-3-one?
The IUPAC name of (9Z,10aR)-2,5,6,7,8,10a-hexahydro-1H-pyrrolo[1,2-a]azocin-3-one (CID 44598023) is (9Z,10aR)-2,5,6,7,8,10a-hexahydro-1H-pyrrolo[1,2-a]azocin-3-one.
What is the SMILES notation for (9Z,10aR)-2,5,6,7,8,10a-hexahydro-1H-pyrrolo[1,2-a]azocin-3-one?
The canonical SMILES for (9Z,10aR)-2,5,6,7,8,10a-hexahydro-1H-pyrrolo[1,2-a]azocin-3-one is O=C1CC[C@@H]2/C=C\CCCCN12.
What is the InChIKey of (9Z,10aR)-2,5,6,7,8,10a-hexahydro-1H-pyrrolo[1,2-a]azocin-3-one?
The InChIKey is KQGOCYVQEPPVDF-LVCFMKKZSA-N. The full InChI is InChI=1S/C10H15NO/c12-10-7-6-9-5-3-1-2-4-8-11(9)10/h3,5,9H,1-2,4,6-8H2/b5-3-/t9-/m0/s1.
What are the key properties of (9Z,10aR)-2,5,6,7,8,10a-hexahydro-1H-pyrrolo[1,2-a]azocin-3-one?
(9Z,10aR)-2,5,6,7,8,10a-hexahydro-1H-pyrrolo[1,2-a]azocin-3-one has a molecular weight of 165.24 g/mol, XLogP of 1.72, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,10aR)-2,5,6,7,8,10a-hexahydro-1H-pyrrolo[1,2-a]azocin-3-one is sourced from PubChem (CID 44598023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).