methyl (5S,8S,10aR)-5-methyl-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate

C12H20N2O3 — CID 58158990

IUPACmethyl (5S,8S,10aR)-5-methyl-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@@H]2CCNC[C@H](C)C(=O)N21
InChIInChI=1S/C12H20N2O3/c1-8-7-13-6-5-9-3-4-10(12(16)17-2)14(9)11(8)15/h8-10,13H,3-7H2,1-2H3/t8-,9+,10-/m0/s1
InChIKeyCRAUJSSVHUZMJF-AEJSXWLSSA-N
MW240.30 g/mol
LogP0.15
Rot. Bonds1

About methyl (5S,8S,10aR)-5-methyl-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate

methyl (5S,8S,10aR)-5-methyl-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate (PubChem CID 58158990) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is methyl (5S,8S,10aR)-5-methyl-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate.

Molecular Properties

Compound Namemethyl (5S,8S,10aR)-5-methyl-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate
PubChem CID58158990
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Namemethyl (5S,8S,10aR)-5-methyl-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@@H]2CCNC[C@H](C)C(=O)N21
InChIInChI=1S/C12H20N2O3/c1-8-7-13-6-5-9-3-4-10(12(16)17-2)14(9)11(8)15/h8-10,13H,3-7H2,1-2H3/t8-,9+,10-/m0/s1
InChIKeyCRAUJSSVHUZMJF-AEJSXWLSSA-N
XLogP0.15
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (5S,8S,10aR)-5-methyl-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (5S,8S,10aR)-5-methyl-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate?
The IUPAC name of methyl (5S,8S,10aR)-5-methyl-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate (CID 58158990) is methyl (5S,8S,10aR)-5-methyl-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate.
What is the SMILES notation for methyl (5S,8S,10aR)-5-methyl-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate?
The canonical SMILES for methyl (5S,8S,10aR)-5-methyl-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate is COC(=O)[C@@H]1CC[C@@H]2CCNC[C@H](C)C(=O)N21.
What is the InChIKey of methyl (5S,8S,10aR)-5-methyl-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate?
The InChIKey is CRAUJSSVHUZMJF-AEJSXWLSSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-8-7-13-6-5-9-3-4-10(12(16)17-2)14(9)11(8)15/h8-10,13H,3-7H2,1-2H3/t8-,9+,10-/m0/s1.
What are the key properties of methyl (5S,8S,10aR)-5-methyl-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate?
methyl (5S,8S,10aR)-5-methyl-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate has a molecular weight of 240.30 g/mol, XLogP of 0.15, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S,8S,10aR)-5-methyl-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate is sourced from PubChem (CID 58158990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).