9-(azetidin-1-yl)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one

C13H22N2O — CID 168982399

IUPAC9-(azetidin-1-yl)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one
SMILESO=C1CCCC(N2CCC2)CC2CCCN12
InChIInChI=1S/C13H22N2O/c16-13-6-1-4-11(14-7-3-8-14)10-12-5-2-9-15(12)13/h11-12H,1-10H2
InChIKeyCQSBVJZLRZWYRZ-UHFFFAOYSA-N
MW222.33 g/mol
LogP1.63
Rot. Bonds1

About 9-(azetidin-1-yl)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one

9-(azetidin-1-yl)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one (PubChem CID 168982399) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 9-(azetidin-1-yl)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one.

Molecular Properties

Compound Name9-(azetidin-1-yl)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one
PubChem CID168982399
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name9-(azetidin-1-yl)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one
SMILESO=C1CCCC(N2CCC2)CC2CCCN12
InChIInChI=1S/C13H22N2O/c16-13-6-1-4-11(14-7-3-8-14)10-12-5-2-9-15(12)13/h11-12H,1-10H2
InChIKeyCQSBVJZLRZWYRZ-UHFFFAOYSA-N
XLogP1.63
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-(azetidin-1-yl)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one?
The IUPAC name of 9-(azetidin-1-yl)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one (CID 168982399) is 9-(azetidin-1-yl)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one.
What is the SMILES notation for 9-(azetidin-1-yl)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one?
The canonical SMILES for 9-(azetidin-1-yl)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one is O=C1CCCC(N2CCC2)CC2CCCN12.
What is the InChIKey of 9-(azetidin-1-yl)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one?
The InChIKey is CQSBVJZLRZWYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c16-13-6-1-4-11(14-7-3-8-14)10-12-5-2-9-15(12)13/h11-12H,1-10H2.
What are the key properties of 9-(azetidin-1-yl)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one?
9-(azetidin-1-yl)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one has a molecular weight of 222.33 g/mol, XLogP of 1.63, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(azetidin-1-yl)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one is sourced from PubChem (CID 168982399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).