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

C15H24F2N2O — CID 178108672

IUPAC(10aR)-9-[[3-(difluoromethyl)cyclobutyl]amino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one
SMILESO=C1CCCC(NC2CC(C(F)F)C2)C[C@H]2CCCN12
InChIInChI=1S/C15H24F2N2O/c16-15(17)10-7-12(8-10)18-11-3-1-5-14(20)19-6-2-4-13(19)9-11/h10-13,15,18H,1-9H2/t10?,11?,12?,13-/m1/s1
InChIKeyXRYSEDZGOVMUHT-NODFVKRRSA-N
MW286.37 g/mol
LogP2.55
Rot. Bonds3

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

(10aR)-9-[[3-(difluoromethyl)cyclobutyl]amino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one (PubChem CID 178108672) has the molecular formula C15H24F2N2O and a molecular weight of 286.37 g/mol. Its IUPAC name is (10aR)-9-[[3-(difluoromethyl)cyclobutyl]amino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one.

Molecular Properties

Compound Name(10aR)-9-[[3-(difluoromethyl)cyclobutyl]amino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one
PubChem CID178108672
Molecular FormulaC15H24F2N2O
Molecular Weight286.37 g/mol
Exact Mass286.19
IUPAC Name(10aR)-9-[[3-(difluoromethyl)cyclobutyl]amino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one
SMILESO=C1CCCC(NC2CC(C(F)F)C2)C[C@H]2CCCN12
InChIInChI=1S/C15H24F2N2O/c16-15(17)10-7-12(8-10)18-11-3-1-5-14(20)19-6-2-4-13(19)9-11/h10-13,15,18H,1-9H2/t10?,11?,12?,13-/m1/s1
InChIKeyXRYSEDZGOVMUHT-NODFVKRRSA-N
XLogP2.55
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (10aR)-9-[[3-(difluoromethyl)cyclobutyl]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-[[3-(difluoromethyl)cyclobutyl]amino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one?
The IUPAC name of (10aR)-9-[[3-(difluoromethyl)cyclobutyl]amino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one (CID 178108672) is (10aR)-9-[[3-(difluoromethyl)cyclobutyl]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-[[3-(difluoromethyl)cyclobutyl]amino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one?
The canonical SMILES for (10aR)-9-[[3-(difluoromethyl)cyclobutyl]amino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one is O=C1CCCC(NC2CC(C(F)F)C2)C[C@H]2CCCN12.
What is the InChIKey of (10aR)-9-[[3-(difluoromethyl)cyclobutyl]amino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one?
The InChIKey is XRYSEDZGOVMUHT-NODFVKRRSA-N. The full InChI is InChI=1S/C15H24F2N2O/c16-15(17)10-7-12(8-10)18-11-3-1-5-14(20)19-6-2-4-13(19)9-11/h10-13,15,18H,1-9H2/t10?,11?,12?,13-/m1/s1.
What are the key properties of (10aR)-9-[[3-(difluoromethyl)cyclobutyl]amino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one?
(10aR)-9-[[3-(difluoromethyl)cyclobutyl]amino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one has a molecular weight of 286.37 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (10aR)-9-[[3-(difluoromethyl)cyclobutyl]amino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one is sourced from PubChem (CID 178108672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).