(1R,9R,12R)-10-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylic acid

C13H13NO4 — CID 51015231

IUPAC(1R,9R,12R)-10-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylic acid
SMILESCN1C(=O)[C@H](C(=O)O)[C@H]2C[C@H]1Oc1ccccc12
InChIInChI=1S/C13H13NO4/c1-14-10-6-8(11(12(14)15)13(16)17)7-4-2-3-5-9(7)18-10/h2-5,8,10-11H,6H2,1H3,(H,16,17)/t8-,10+,11+/m0/s1
InChIKeyHBESDSVSEHUBNQ-JMJZKYOTSA-N
MW247.25 g/mol
LogP1.05
Rot. Bonds1

About (1R,9R,12R)-10-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylic acid

(1R,9R,12R)-10-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylic acid (PubChem CID 51015231) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is (1R,9R,12R)-10-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylic acid.

Molecular Properties

Compound Name(1R,9R,12R)-10-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylic acid
PubChem CID51015231
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name(1R,9R,12R)-10-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylic acid
SMILESCN1C(=O)[C@H](C(=O)O)[C@H]2C[C@H]1Oc1ccccc12
InChIInChI=1S/C13H13NO4/c1-14-10-6-8(11(12(14)15)13(16)17)7-4-2-3-5-9(7)18-10/h2-5,8,10-11H,6H2,1H3,(H,16,17)/t8-,10+,11+/m0/s1
InChIKeyHBESDSVSEHUBNQ-JMJZKYOTSA-N
XLogP1.05
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (1R,9R,12R)-10-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylic acid with MolForge

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Related Compounds

(1R,9R,12S)-10-benzyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylic acid
CID 98531316
(1R,9S,12S)-10-methyl-11-oxo-9-phenyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylic acid
CID 99643225
10-methyl-11-oxo-9-phenyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylic acid
CID 3586768
(1R,9R,12S)-9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylic acid
CID 50897916
2,3-dimethyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 82579599
(1S,9R,12S)-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylic acid
CID 129370367
(1S,9R,12S)-10-[2-(cyclohexen-1-yl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylic acid
CID 7425440
12-benzoyl-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
CID 6617370
(1R,9S,12S)-9-methyl-11-oxo-10-[2-(4-sulfamoylphenyl)ethyl]-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylic acid
CID 51668874
(2E,3aS,8bR)-2-[hydroxy(phenyl)methylidene]-3a,8b-dihydro-1H-cyclopenta[b][1]benzofuran-3-one
CID 177404495
methyl (1R,9R,12S)-9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylate
CID 98118641
4-methyl-1,2,3,4,4a,9b-hexahydrodibenzofuran
CID 142978777

Frequently Asked Questions

What is the IUPAC name of (1R,9R,12R)-10-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylic acid?
The IUPAC name of (1R,9R,12R)-10-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylic acid (CID 51015231) is (1R,9R,12R)-10-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylic acid.
What is the SMILES notation for (1R,9R,12R)-10-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylic acid?
The canonical SMILES for (1R,9R,12R)-10-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylic acid is CN1C(=O)[C@H](C(=O)O)[C@H]2C[C@H]1Oc1ccccc12.
What is the InChIKey of (1R,9R,12R)-10-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylic acid?
The InChIKey is HBESDSVSEHUBNQ-JMJZKYOTSA-N. The full InChI is InChI=1S/C13H13NO4/c1-14-10-6-8(11(12(14)15)13(16)17)7-4-2-3-5-9(7)18-10/h2-5,8,10-11H,6H2,1H3,(H,16,17)/t8-,10+,11+/m0/s1.
What are the key properties of (1R,9R,12R)-10-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylic acid?
(1R,9R,12R)-10-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylic acid has a molecular weight of 247.25 g/mol, XLogP of 1.05, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,12R)-10-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylic acid is sourced from PubChem (CID 51015231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).