dimethyl 6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxylate

C13H20N2O5 — CID 175895388

IUPACdimethyl 6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxylate
SMILESCOC(=O)C1CCC2CCN(C(=O)OC)CCC(=O)N21
InChIInChI=1S/C13H20N2O5/c1-19-12(17)10-4-3-9-5-7-14(13(18)20-2)8-6-11(16)15(9)10/h9-10H,3-8H2,1-2H3
InChIKeyNLYGNDMGBFFXBI-UHFFFAOYSA-N
MW284.31 g/mol
LogP0.38
Rot. Bonds1

About dimethyl 6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxylate

dimethyl 6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxylate (PubChem CID 175895388) has the molecular formula C13H20N2O5 and a molecular weight of 284.31 g/mol. Its IUPAC name is dimethyl 6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxylate
PubChem CID175895388
Molecular FormulaC13H20N2O5
Molecular Weight284.31 g/mol
Exact Mass284.14
IUPAC Namedimethyl 6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxylate
SMILESCOC(=O)C1CCC2CCN(C(=O)OC)CCC(=O)N21
InChIInChI=1S/C13H20N2O5/c1-19-12(17)10-4-3-9-5-7-14(13(18)20-2)8-6-11(16)15(9)10/h9-10H,3-8H2,1-2H3
InChIKeyNLYGNDMGBFFXBI-UHFFFAOYSA-N
XLogP0.38
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl 6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxylate?
The IUPAC name of dimethyl 6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxylate (CID 175895388) is dimethyl 6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxylate.
What is the SMILES notation for dimethyl 6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxylate?
The canonical SMILES for dimethyl 6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxylate is COC(=O)C1CCC2CCN(C(=O)OC)CCC(=O)N21.
What is the InChIKey of dimethyl 6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxylate?
The InChIKey is NLYGNDMGBFFXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5/c1-19-12(17)10-4-3-9-5-7-14(13(18)20-2)8-6-11(16)15(9)10/h9-10H,3-8H2,1-2H3.
What are the key properties of dimethyl 6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxylate?
dimethyl 6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxylate has a molecular weight of 284.31 g/mol, XLogP of 0.38, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxylate is sourced from PubChem (CID 175895388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).