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

C16H26F2N2O — CID 178108585

IUPAC(10aR)-9-[[3-(difluoromethyl)cyclobutyl]-methylamino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one
SMILESCN(C1CC(C(F)F)C1)C1CCCC(=O)N2CCC[C@@H]2C1
InChIInChI=1S/C16H26F2N2O/c1-19(14-8-11(9-14)16(17)18)12-4-2-6-15(21)20-7-3-5-13(20)10-12/h11-14,16H,2-10H2,1H3/t11?,12?,13-,14?/m1/s1
InChIKeyPLVFEBIBBJHZHN-WCFLAILDSA-N
MW300.39 g/mol
LogP2.90
Rot. Bonds3

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

(10aR)-9-[[3-(difluoromethyl)cyclobutyl]-methylamino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one (PubChem CID 178108585) has the molecular formula C16H26F2N2O and a molecular weight of 300.39 g/mol. Its IUPAC name is (10aR)-9-[[3-(difluoromethyl)cyclobutyl]-methylamino]-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]-methylamino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one
PubChem CID178108585
Molecular FormulaC16H26F2N2O
Molecular Weight300.39 g/mol
Exact Mass300.20
IUPAC Name(10aR)-9-[[3-(difluoromethyl)cyclobutyl]-methylamino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one
SMILESCN(C1CC(C(F)F)C1)C1CCCC(=O)N2CCC[C@@H]2C1
InChIInChI=1S/C16H26F2N2O/c1-19(14-8-11(9-14)16(17)18)12-4-2-6-15(21)20-7-3-5-13(20)10-12/h11-14,16H,2-10H2,1H3/t11?,12?,13-,14?/m1/s1
InChIKeyPLVFEBIBBJHZHN-WCFLAILDSA-N
XLogP2.90
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (10aR)-9-[[3-(difluoromethyl)cyclobutyl]-methylamino]-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]-methylamino]-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]-methylamino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one (CID 178108585) is (10aR)-9-[[3-(difluoromethyl)cyclobutyl]-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-[[3-(difluoromethyl)cyclobutyl]-methylamino]-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]-methylamino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one is CN(C1CC(C(F)F)C1)C1CCCC(=O)N2CCC[C@@H]2C1.
What is the InChIKey of (10aR)-9-[[3-(difluoromethyl)cyclobutyl]-methylamino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one?
The InChIKey is PLVFEBIBBJHZHN-WCFLAILDSA-N. The full InChI is InChI=1S/C16H26F2N2O/c1-19(14-8-11(9-14)16(17)18)12-4-2-6-15(21)20-7-3-5-13(20)10-12/h11-14,16H,2-10H2,1H3/t11?,12?,13-,14?/m1/s1.
What are the key properties of (10aR)-9-[[3-(difluoromethyl)cyclobutyl]-methylamino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one?
(10aR)-9-[[3-(difluoromethyl)cyclobutyl]-methylamino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one has a molecular weight of 300.39 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (10aR)-9-[[3-(difluoromethyl)cyclobutyl]-methylamino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one is sourced from PubChem (CID 178108585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).