methyl 4-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate

C17H15NO4 — CID 6542389

IUPACmethyl 4-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@@H]3C2)cc1
InChIInChI=1S/C17H15NO4/c1-22-17(21)9-4-6-12(7-5-9)18-15(19)13-10-2-3-11(8-10)14(13)16(18)20/h2-7,10-11,13-14H,8H2,1H3/t10-,11+,13-,14-/m0/s1
InChIKeyGGMSSPURHGBVSD-XCCSTKFXSA-N
MW297.31 g/mol
LogP1.78
Rot. Bonds2

About methyl 4-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate

methyl 4-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate (PubChem CID 6542389) has the molecular formula C17H15NO4 and a molecular weight of 297.31 g/mol. Its IUPAC name is methyl 4-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
PubChem CID6542389
Molecular FormulaC17H15NO4
Molecular Weight297.31 g/mol
Exact Mass297.10
IUPAC Namemethyl 4-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@@H]3C2)cc1
InChIInChI=1S/C17H15NO4/c1-22-17(21)9-4-6-12(7-5-9)18-15(19)13-10-2-3-11(8-10)14(13)16(18)20/h2-7,10-11,13-14H,8H2,1H3/t10-,11+,13-,14-/m0/s1
InChIKeyGGMSSPURHGBVSD-XCCSTKFXSA-N
XLogP1.78
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate?
The IUPAC name of methyl 4-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate (CID 6542389) is methyl 4-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate.
What is the SMILES notation for methyl 4-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate?
The canonical SMILES for methyl 4-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate is COC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@@H]3C2)cc1.
What is the InChIKey of methyl 4-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate?
The InChIKey is GGMSSPURHGBVSD-XCCSTKFXSA-N. The full InChI is InChI=1S/C17H15NO4/c1-22-17(21)9-4-6-12(7-5-9)18-15(19)13-10-2-3-11(8-10)14(13)16(18)20/h2-7,10-11,13-14H,8H2,1H3/t10-,11+,13-,14-/m0/s1.
What are the key properties of methyl 4-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate?
methyl 4-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate has a molecular weight of 297.31 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate is sourced from PubChem (CID 6542389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).