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

C17H15NO4 — CID 98692643

IUPAC3-[(1R,2S,6S,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoic acid
SMILESCC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3cccc(C(=O)O)c3)C(=O)[C@H]12
InChIInChI=1S/C17H15NO4/c1-8-5-10-7-12(8)14-13(10)15(19)18(16(14)20)11-4-2-3-9(6-11)17(21)22/h2-6,10,12-14H,7H2,1H3,(H,21,22)/t10-,12+,13-,14-/m0/s1
InChIKeyOTTSJWJRBZFKRS-GHYVTOPFSA-N
MW297.31 g/mol
LogP2.09
Rot. Bonds2

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

3-[(1R,2S,6S,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoic acid (PubChem CID 98692643) has the molecular formula C17H15NO4 and a molecular weight of 297.31 g/mol. Its IUPAC name is 3-[(1R,2S,6S,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoic acid.

Molecular Properties

Compound Name3-[(1R,2S,6S,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoic acid
PubChem CID98692643
Molecular FormulaC17H15NO4
Molecular Weight297.31 g/mol
Exact Mass297.10
IUPAC Name3-[(1R,2S,6S,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoic acid
SMILESCC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3cccc(C(=O)O)c3)C(=O)[C@H]12
InChIInChI=1S/C17H15NO4/c1-8-5-10-7-12(8)14-13(10)15(19)18(16(14)20)11-4-2-3-9(6-11)17(21)22/h2-6,10,12-14H,7H2,1H3,(H,21,22)/t10-,12+,13-,14-/m0/s1
InChIKeyOTTSJWJRBZFKRS-GHYVTOPFSA-N
XLogP2.09
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoic acid
CID 2831238
(1S,2S,6R,7R)-8-methyl-4-(3-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 7371543
(1S,2S,6R,7S)-8-methyl-4-(3-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 1313242
N-(3-chloro-2-methylphenyl)-3-[(1S,2S,6S,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
CID 11947193
N-(2-ethylphenyl)-3-[(1R,2S,6S,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
CID 124645798
N-(5-chloro-2-methylphenyl)-3-[(1R,2S,6R,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
CID 98253929
N-(3-methoxyphenyl)-3-[(1R,2S,6R,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
CID 7371352
N-(5-chloro-2-methylphenyl)-3-[(1R,2R,6S,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
CID 98148427
3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)benzoic acid
CID 54918750
[2-(4-fluorophenyl)-2-oxoethyl] 3-[(1R,2R,6S,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 98279371
3-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]benzoic acid
CID 11888717
[2-(4-nitrophenyl)-2-oxoethyl] 3-[(1R,2S,6S,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 98253984

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2S,6S,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoic acid?
The IUPAC name of 3-[(1R,2S,6S,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoic acid (CID 98692643) is 3-[(1R,2S,6S,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoic acid.
What is the SMILES notation for 3-[(1R,2S,6S,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoic acid?
The canonical SMILES for 3-[(1R,2S,6S,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoic acid is CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3cccc(C(=O)O)c3)C(=O)[C@H]12.
What is the InChIKey of 3-[(1R,2S,6S,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoic acid?
The InChIKey is OTTSJWJRBZFKRS-GHYVTOPFSA-N. The full InChI is InChI=1S/C17H15NO4/c1-8-5-10-7-12(8)14-13(10)15(19)18(16(14)20)11-4-2-3-9(6-11)17(21)22/h2-6,10,12-14H,7H2,1H3,(H,21,22)/t10-,12+,13-,14-/m0/s1.
What are the key properties of 3-[(1R,2S,6S,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoic acid?
3-[(1R,2S,6S,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoic acid has a molecular weight of 297.31 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2S,6S,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoic acid is sourced from PubChem (CID 98692643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).