(10aR)-9-[methyl(4,4,4-trifluorobutyl)amino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one

C15H25F3N2O — CID 178108396

IUPAC(10aR)-9-[methyl(4,4,4-trifluorobutyl)amino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one
SMILESCN(CCCC(F)(F)F)C1CCCC(=O)N2CCC[C@@H]2C1
InChIInChI=1S/C15H25F3N2O/c1-19(9-4-8-15(16,17)18)12-5-2-7-14(21)20-10-3-6-13(20)11-12/h12-13H,2-11H2,1H3/t12?,13-/m1/s1
InChIKeyCHJJJSDNLZIHEJ-ZGTCLIOFSA-N
MW306.37 g/mol
LogP3.19
Rot. Bonds4

About (10aR)-9-[methyl(4,4,4-trifluorobutyl)amino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one

(10aR)-9-[methyl(4,4,4-trifluorobutyl)amino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one (PubChem CID 178108396) has the molecular formula C15H25F3N2O and a molecular weight of 306.37 g/mol. Its IUPAC name is (10aR)-9-[methyl(4,4,4-trifluorobutyl)amino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one.

Molecular Properties

Compound Name(10aR)-9-[methyl(4,4,4-trifluorobutyl)amino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one
PubChem CID178108396
Molecular FormulaC15H25F3N2O
Molecular Weight306.37 g/mol
Exact Mass306.19
IUPAC Name(10aR)-9-[methyl(4,4,4-trifluorobutyl)amino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one
SMILESCN(CCCC(F)(F)F)C1CCCC(=O)N2CCC[C@@H]2C1
InChIInChI=1S/C15H25F3N2O/c1-19(9-4-8-15(16,17)18)12-5-2-7-14(21)20-10-3-6-13(20)11-12/h12-13H,2-11H2,1H3/t12?,13-/m1/s1
InChIKeyCHJJJSDNLZIHEJ-ZGTCLIOFSA-N
XLogP3.19
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (10aR)-9-[methyl(4,4,4-trifluorobutyl)amino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10aR)-9-[methyl(4,4,4-trifluorobutyl)amino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one?
The IUPAC name of (10aR)-9-[methyl(4,4,4-trifluorobutyl)amino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one (CID 178108396) is (10aR)-9-[methyl(4,4,4-trifluorobutyl)amino]-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-[methyl(4,4,4-trifluorobutyl)amino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one?
The canonical SMILES for (10aR)-9-[methyl(4,4,4-trifluorobutyl)amino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one is CN(CCCC(F)(F)F)C1CCCC(=O)N2CCC[C@@H]2C1.
What is the InChIKey of (10aR)-9-[methyl(4,4,4-trifluorobutyl)amino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one?
The InChIKey is CHJJJSDNLZIHEJ-ZGTCLIOFSA-N. The full InChI is InChI=1S/C15H25F3N2O/c1-19(9-4-8-15(16,17)18)12-5-2-7-14(21)20-10-3-6-13(20)11-12/h12-13H,2-11H2,1H3/t12?,13-/m1/s1.
What are the key properties of (10aR)-9-[methyl(4,4,4-trifluorobutyl)amino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one?
(10aR)-9-[methyl(4,4,4-trifluorobutyl)amino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one has a molecular weight of 306.37 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (10aR)-9-[methyl(4,4,4-trifluorobutyl)amino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one is sourced from PubChem (CID 178108396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).