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

C11H20N2O — CID 178108345

IUPAC(10aR)-9-(methylamino)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one
SMILESCNC1CCCC(=O)N2CCC[C@@H]2C1
InChIInChI=1S/C11H20N2O/c1-12-9-4-2-6-11(14)13-7-3-5-10(13)8-9/h9-10,12H,2-8H2,1H3/t9?,10-/m1/s1
InChIKeyIKKIDLYITJLFIY-QVDQXJPCSA-N
MW196.29 g/mol
LogP1.14
Rot. Bonds1

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

(10aR)-9-(methylamino)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one (PubChem CID 178108345) has the molecular formula C11H20N2O and a molecular weight of 196.29 g/mol. Its IUPAC name is (10aR)-9-(methylamino)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one.

Molecular Properties

Compound Name(10aR)-9-(methylamino)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one
PubChem CID178108345
Molecular FormulaC11H20N2O
Molecular Weight196.29 g/mol
Exact Mass196.16
IUPAC Name(10aR)-9-(methylamino)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one
SMILESCNC1CCCC(=O)N2CCC[C@@H]2C1
InChIInChI=1S/C11H20N2O/c1-12-9-4-2-6-11(14)13-7-3-5-10(13)8-9/h9-10,12H,2-8H2,1H3/t9?,10-/m1/s1
InChIKeyIKKIDLYITJLFIY-QVDQXJPCSA-N
XLogP1.14
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (10aR)-9-(methylamino)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one?
The IUPAC name of (10aR)-9-(methylamino)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one (CID 178108345) is (10aR)-9-(methylamino)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one.
What is the SMILES notation for (10aR)-9-(methylamino)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one?
The canonical SMILES for (10aR)-9-(methylamino)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one is CNC1CCCC(=O)N2CCC[C@@H]2C1.
What is the InChIKey of (10aR)-9-(methylamino)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one?
The InChIKey is IKKIDLYITJLFIY-QVDQXJPCSA-N. The full InChI is InChI=1S/C11H20N2O/c1-12-9-4-2-6-11(14)13-7-3-5-10(13)8-9/h9-10,12H,2-8H2,1H3/t9?,10-/m1/s1.
What are the key properties of (10aR)-9-(methylamino)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one?
(10aR)-9-(methylamino)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one has a molecular weight of 196.29 g/mol, XLogP of 1.14, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (10aR)-9-(methylamino)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one is sourced from PubChem (CID 178108345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).