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

C17H15NO4 — CID 659300

IUPACmethyl 2-[(1S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
SMILESCOC(=O)c1ccccc1N1C(=O)C2C(C1=O)[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C17H15NO4/c1-22-17(21)11-4-2-3-5-12(11)18-15(19)13-9-6-7-10(8-9)14(13)16(18)20/h2-7,9-10,13-14H,8H2,1H3/t9-,10+,13?,14?
InChIKeyHGKLPWGDZBXOEA-XYAOECAESA-N
MW297.31 g/mol
LogP1.78
Rot. Bonds2

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

methyl 2-[(1S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate (PubChem CID 659300) has the molecular formula C17H15NO4 and a molecular weight of 297.31 g/mol. Its IUPAC name is methyl 2-[(1S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(1S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
PubChem CID659300
Molecular FormulaC17H15NO4
Molecular Weight297.31 g/mol
Exact Mass297.10
IUPAC Namemethyl 2-[(1S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
SMILESCOC(=O)c1ccccc1N1C(=O)C2C(C1=O)[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C17H15NO4/c1-22-17(21)11-4-2-3-5-12(11)18-15(19)13-9-6-7-10(8-9)14(13)16(18)20/h2-7,9-10,13-14H,8H2,1H3/t9-,10+,13?,14?
InChIKeyHGKLPWGDZBXOEA-XYAOECAESA-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'}

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

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Related Compounds

2-(1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl)benzoic acid
CID 2758678
N-(o-Carboxyphenyl)-2-oxo-1-phenyl-4-pyrrolidinecarboxamide
CID 217791
Methyl 2-{[(1-cyclohexyl-5-oxo-3-pyrrolidinyl)carbonyl]amino}benzoate
CID 2856288
methyl 2-[[4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]cyclohexanecarbonyl]amino]benzoate
CID 56950156
methyl 2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)benzoate
CID 286517
Methyl 2-[(cyclopentylcarbonyl)amino]benzoate
CID 895998
Cyto9A10
CID 2732859
2-(3,4-dimethylphenyl)-2-oxoethyl 2-(1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl)benzoate
CID 2924783
methyl 2-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-spiro[2-aza-4,7-methanoisoindole-8,1'-cyclopropan]-2-yl)benzoate
CID 3236195
2-(2,5-Dimethylphenyl)-2-oxoethyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-4-yl)benzoate
CID 3378191
butyl 2-(1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl)benzoate
CID 3732703
isobutyl 2-(1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl)benzoate
CID 3763617

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate?
The IUPAC name of methyl 2-[(1S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate (CID 659300) is methyl 2-[(1S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate.
What is the SMILES notation for methyl 2-[(1S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate?
The canonical SMILES for methyl 2-[(1S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate is COC(=O)c1ccccc1N1C(=O)C2C(C1=O)[C@H]1C=C[C@@H]2C1.
What is the InChIKey of methyl 2-[(1S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate?
The InChIKey is HGKLPWGDZBXOEA-XYAOECAESA-N. The full InChI is InChI=1S/C17H15NO4/c1-22-17(21)11-4-2-3-5-12(11)18-15(19)13-9-6-7-10(8-9)14(13)16(18)20/h2-7,9-10,13-14H,8H2,1H3/t9-,10+,13?,14?.
What are the key properties of methyl 2-[(1S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate?
methyl 2-[(1S,7R)-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 2-[(1S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate is sourced from PubChem (CID 659300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).