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

C13H13NO4 — CID 129370367

IUPAC(1S,9R,12S)-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylic acid
SMILESC[C@]12C[C@H](c3ccccc3O1)[C@H](C(=O)O)C(=O)N2
InChIInChI=1S/C13H13NO4/c1-13-6-8(10(12(16)17)11(15)14-13)7-4-2-3-5-9(7)18-13/h2-5,8,10H,6H2,1H3,(H,14,15)(H,16,17)/t8-,10+,13-/m1/s1
InChIKeyPMPCUBVADCUGAW-DFAYQTQMSA-N
MW247.25 g/mol
LogP1.10
Rot. Bonds1

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

(1S,9R,12S)-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylic acid (PubChem CID 129370367) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is (1S,9R,12S)-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylic acid.

Molecular Properties

Compound Name(1S,9R,12S)-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylic acid
PubChem CID129370367
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name(1S,9R,12S)-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylic acid
SMILESC[C@]12C[C@H](c3ccccc3O1)[C@H](C(=O)O)C(=O)N2
InChIInChI=1S/C13H13NO4/c1-13-6-8(10(12(16)17)11(15)14-13)7-4-2-3-5-9(7)18-13/h2-5,8,10H,6H2,1H3,(H,14,15)(H,16,17)/t8-,10+,13-/m1/s1
InChIKeyPMPCUBVADCUGAW-DFAYQTQMSA-N
XLogP1.10
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,9R,12S)-9-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

benzyl (1R,9S,12R)-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylate
CID 25303950
(1S,9S,12S)-9-methyl-11-oxo-N-[(1S)-1-phenylethyl]-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
CID 98124009
(1S,9S,12R)-9-methyl-N-(4-methylphenyl)-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
CID 98123268
(1S,9R,12R)-9-methyl-N-(2-methylphenyl)-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
CID 905070
(1R,9S,12S)-9-methyl-N-(4-methylphenyl)-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
CID 800525
(1S,9S,12S)-N-(2,5-dimethylphenyl)-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
CID 98123269
(1S,9S,12S)-9-methyl-11-oxo-N-(4-phenyl-1,3-thiazol-2-yl)-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
CID 98140225
(1R,9R,12S)-9-methyl-11-oxo-N-(4-phenyl-1,3-thiazol-2-yl)-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
CID 98140224
(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
9-methyl-12-(4-methylphenyl)sulfonyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
CID 12006018
(1S,9S,12S)-12-(4-bromophenyl)sulfonyl-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
CID 51460619
(1R,9S)-12-acetyl-4-methoxy-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 6989626

Frequently Asked Questions

What is the IUPAC name of (1S,9R,12S)-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylic acid?
The IUPAC name of (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) is (1S,9R,12S)-9-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 (1S,9R,12S)-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylic acid?
The canonical SMILES for (1S,9R,12S)-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylic acid is C[C@]12C[C@H](c3ccccc3O1)[C@H](C(=O)O)C(=O)N2.
What is the InChIKey of (1S,9R,12S)-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylic acid?
The InChIKey is PMPCUBVADCUGAW-DFAYQTQMSA-N. The full InChI is InChI=1S/C13H13NO4/c1-13-6-8(10(12(16)17)11(15)14-13)7-4-2-3-5-9(7)18-13/h2-5,8,10H,6H2,1H3,(H,14,15)(H,16,17)/t8-,10+,13-/m1/s1.
What are the key properties of (1S,9R,12S)-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylic acid?
(1S,9R,12S)-9-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 1.10, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,12S)-9-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 129370367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).