(2S,3aS,9aS)-3a-methyl-2-propan-2-yl-2,3,4,6,7,8,9,9a-octahydro-1H-pyrrolo[3,2-b]azocin-5-one

C13H24N2O — CID 82018827

IUPAC(2S,3aS,9aS)-3a-methyl-2-propan-2-yl-2,3,4,6,7,8,9,9a-octahydro-1H-pyrrolo[3,2-b]azocin-5-one
SMILESCC(C)[C@@H]1C[C@]2(C)NC(=O)CCCC[C@@H]2N1
InChIInChI=1S/C13H24N2O/c1-9(2)10-8-13(3)11(14-10)6-4-5-7-12(16)15-13/h9-11,14H,4-8H2,1-3H3,(H,15,16)/t10-,11-,13-/m0/s1
InChIKeyYTJHWPBFPYOISP-GVXVVHGQSA-N
MW224.35 g/mol
LogP1.82
Rot. Bonds1

About (2S,3aS,9aS)-3a-methyl-2-propan-2-yl-2,3,4,6,7,8,9,9a-octahydro-1H-pyrrolo[3,2-b]azocin-5-one

(2S,3aS,9aS)-3a-methyl-2-propan-2-yl-2,3,4,6,7,8,9,9a-octahydro-1H-pyrrolo[3,2-b]azocin-5-one (PubChem CID 82018827) has the molecular formula C13H24N2O and a molecular weight of 224.35 g/mol. Its IUPAC name is (2S,3aS,9aS)-3a-methyl-2-propan-2-yl-2,3,4,6,7,8,9,9a-octahydro-1H-pyrrolo[3,2-b]azocin-5-one.

Molecular Properties

Compound Name(2S,3aS,9aS)-3a-methyl-2-propan-2-yl-2,3,4,6,7,8,9,9a-octahydro-1H-pyrrolo[3,2-b]azocin-5-one
PubChem CID82018827
Molecular FormulaC13H24N2O
Molecular Weight224.35 g/mol
Exact Mass224.19
IUPAC Name(2S,3aS,9aS)-3a-methyl-2-propan-2-yl-2,3,4,6,7,8,9,9a-octahydro-1H-pyrrolo[3,2-b]azocin-5-one
SMILESCC(C)[C@@H]1C[C@]2(C)NC(=O)CCCC[C@@H]2N1
InChIInChI=1S/C13H24N2O/c1-9(2)10-8-13(3)11(14-10)6-4-5-7-12(16)15-13/h9-11,14H,4-8H2,1-3H3,(H,15,16)/t10-,11-,13-/m0/s1
InChIKeyYTJHWPBFPYOISP-GVXVVHGQSA-N
XLogP1.82
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2S,3aS,9aS)-3a-methyl-2-propan-2-yl-2,3,4,6,7,8,9,9a-octahydro-1H-pyrrolo[3,2-b]azocin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3aS,9aS)-3a-methyl-2-propan-2-yl-2,3,4,6,7,8,9,9a-octahydro-1H-pyrrolo[3,2-b]azocin-5-one?
The IUPAC name of (2S,3aS,9aS)-3a-methyl-2-propan-2-yl-2,3,4,6,7,8,9,9a-octahydro-1H-pyrrolo[3,2-b]azocin-5-one (CID 82018827) is (2S,3aS,9aS)-3a-methyl-2-propan-2-yl-2,3,4,6,7,8,9,9a-octahydro-1H-pyrrolo[3,2-b]azocin-5-one.
What is the SMILES notation for (2S,3aS,9aS)-3a-methyl-2-propan-2-yl-2,3,4,6,7,8,9,9a-octahydro-1H-pyrrolo[3,2-b]azocin-5-one?
The canonical SMILES for (2S,3aS,9aS)-3a-methyl-2-propan-2-yl-2,3,4,6,7,8,9,9a-octahydro-1H-pyrrolo[3,2-b]azocin-5-one is CC(C)[C@@H]1C[C@]2(C)NC(=O)CCCC[C@@H]2N1.
What is the InChIKey of (2S,3aS,9aS)-3a-methyl-2-propan-2-yl-2,3,4,6,7,8,9,9a-octahydro-1H-pyrrolo[3,2-b]azocin-5-one?
The InChIKey is YTJHWPBFPYOISP-GVXVVHGQSA-N. The full InChI is InChI=1S/C13H24N2O/c1-9(2)10-8-13(3)11(14-10)6-4-5-7-12(16)15-13/h9-11,14H,4-8H2,1-3H3,(H,15,16)/t10-,11-,13-/m0/s1.
What are the key properties of (2S,3aS,9aS)-3a-methyl-2-propan-2-yl-2,3,4,6,7,8,9,9a-octahydro-1H-pyrrolo[3,2-b]azocin-5-one?
(2S,3aS,9aS)-3a-methyl-2-propan-2-yl-2,3,4,6,7,8,9,9a-octahydro-1H-pyrrolo[3,2-b]azocin-5-one has a molecular weight of 224.35 g/mol, XLogP of 1.82, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,9aS)-3a-methyl-2-propan-2-yl-2,3,4,6,7,8,9,9a-octahydro-1H-pyrrolo[3,2-b]azocin-5-one is sourced from PubChem (CID 82018827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).