methyl (5S,6R,9aS)-6-ethenyl-3-oxo-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-5-carboxylate

C13H19NO3 — CID 139054961

IUPACmethyl (5S,6R,9aS)-6-ethenyl-3-oxo-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-5-carboxylate
SMILESC=C[C@H]1CCC[C@H]2CCC(=O)N2[C@@H]1C(=O)OC
InChIInChI=1S/C13H19NO3/c1-3-9-5-4-6-10-7-8-11(15)14(10)12(9)13(16)17-2/h3,9-10,12H,1,4-8H2,2H3/t9-,10-,12-/m0/s1
InChIKeyZNSVNQPNXYOTFO-NHCYSSNCSA-N
MW237.30 g/mol
LogP1.51
Rot. Bonds2

About methyl (5S,6R,9aS)-6-ethenyl-3-oxo-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-5-carboxylate

methyl (5S,6R,9aS)-6-ethenyl-3-oxo-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-5-carboxylate (PubChem CID 139054961) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is methyl (5S,6R,9aS)-6-ethenyl-3-oxo-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-5-carboxylate.

Molecular Properties

Compound Namemethyl (5S,6R,9aS)-6-ethenyl-3-oxo-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-5-carboxylate
PubChem CID139054961
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Namemethyl (5S,6R,9aS)-6-ethenyl-3-oxo-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-5-carboxylate
SMILESC=C[C@H]1CCC[C@H]2CCC(=O)N2[C@@H]1C(=O)OC
InChIInChI=1S/C13H19NO3/c1-3-9-5-4-6-10-7-8-11(15)14(10)12(9)13(16)17-2/h3,9-10,12H,1,4-8H2,2H3/t9-,10-,12-/m0/s1
InChIKeyZNSVNQPNXYOTFO-NHCYSSNCSA-N
XLogP1.51
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (5S,6R,9aS)-6-ethenyl-3-oxo-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-5-carboxylate?
The IUPAC name of methyl (5S,6R,9aS)-6-ethenyl-3-oxo-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-5-carboxylate (CID 139054961) is methyl (5S,6R,9aS)-6-ethenyl-3-oxo-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-5-carboxylate.
What is the SMILES notation for methyl (5S,6R,9aS)-6-ethenyl-3-oxo-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-5-carboxylate?
The canonical SMILES for methyl (5S,6R,9aS)-6-ethenyl-3-oxo-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-5-carboxylate is C=C[C@H]1CCC[C@H]2CCC(=O)N2[C@@H]1C(=O)OC.
What is the InChIKey of methyl (5S,6R,9aS)-6-ethenyl-3-oxo-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-5-carboxylate?
The InChIKey is ZNSVNQPNXYOTFO-NHCYSSNCSA-N. The full InChI is InChI=1S/C13H19NO3/c1-3-9-5-4-6-10-7-8-11(15)14(10)12(9)13(16)17-2/h3,9-10,12H,1,4-8H2,2H3/t9-,10-,12-/m0/s1.
What are the key properties of methyl (5S,6R,9aS)-6-ethenyl-3-oxo-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-5-carboxylate?
methyl (5S,6R,9aS)-6-ethenyl-3-oxo-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-5-carboxylate has a molecular weight of 237.30 g/mol, XLogP of 1.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S,6R,9aS)-6-ethenyl-3-oxo-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-5-carboxylate is sourced from PubChem (CID 139054961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).