methyl (8Z)-6-amino-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate

C12H18N2O3 — CID 23571427

IUPACmethyl (8Z)-6-amino-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate
SMILESCOC(=O)C1CCC2C/C=C\CC(N)C(=O)N21
InChIInChI=1S/C12H18N2O3/c1-17-12(16)10-7-6-8-4-2-3-5-9(13)11(15)14(8)10/h2-3,8-10H,4-7,13H2,1H3/b3-2-
InChIKeyUEETVVBUPZMZSB-IHWYPQMZSA-N
MW238.29 g/mol
LogP0.20
Rot. Bonds1

About methyl (8Z)-6-amino-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate

methyl (8Z)-6-amino-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate (PubChem CID 23571427) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is methyl (8Z)-6-amino-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate.

Molecular Properties

Compound Namemethyl (8Z)-6-amino-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate
PubChem CID23571427
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Namemethyl (8Z)-6-amino-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate
SMILESCOC(=O)C1CCC2C/C=C\CC(N)C(=O)N21
InChIInChI=1S/C12H18N2O3/c1-17-12(16)10-7-6-8-4-2-3-5-9(13)11(15)14(8)10/h2-3,8-10H,4-7,13H2,1H3/b3-2-
InChIKeyUEETVVBUPZMZSB-IHWYPQMZSA-N
XLogP0.20
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (8Z)-6-amino-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate?
The IUPAC name of methyl (8Z)-6-amino-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate (CID 23571427) is methyl (8Z)-6-amino-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate.
What is the SMILES notation for methyl (8Z)-6-amino-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate?
The canonical SMILES for methyl (8Z)-6-amino-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate is COC(=O)C1CCC2C/C=C\CC(N)C(=O)N21.
What is the InChIKey of methyl (8Z)-6-amino-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate?
The InChIKey is UEETVVBUPZMZSB-IHWYPQMZSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-17-12(16)10-7-6-8-4-2-3-5-9(13)11(15)14(8)10/h2-3,8-10H,4-7,13H2,1H3/b3-2-.
What are the key properties of methyl (8Z)-6-amino-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate?
methyl (8Z)-6-amino-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate has a molecular weight of 238.29 g/mol, XLogP of 0.20, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8Z)-6-amino-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate is sourced from PubChem (CID 23571427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).