(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

C14H15NO4 — CID 50897916

IUPAC(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
SMILESCN1C(=O)[C@@H](C(=O)O)[C@H]2C[C@@]1(C)Oc1ccccc12
InChIInChI=1S/C14H15NO4/c1-14-7-9(8-5-3-4-6-10(8)19-14)11(13(17)18)12(16)15(14)2/h3-6,9,11H,7H2,1-2H3,(H,17,18)/t9-,11-,14+/m0/s1
InChIKeyLXJIPKCKUCUNGQ-NURSFMCSSA-N
MW261.28 g/mol
LogP1.44
Rot. Bonds1

About (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

(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 (PubChem CID 50897916) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID50897916
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Name(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
SMILESCN1C(=O)[C@@H](C(=O)O)[C@H]2C[C@@]1(C)Oc1ccccc12
InChIInChI=1S/C14H15NO4/c1-14-7-9(8-5-3-4-6-10(8)19-14)11(13(17)18)12(16)15(14)2/h3-6,9,11H,7H2,1-2H3,(H,17,18)/t9-,11-,14+/m0/s1
InChIKeyLXJIPKCKUCUNGQ-NURSFMCSSA-N
XLogP1.44
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1C(=O)[C@@H](C(=O)O)[C@H]2C[C@@]1(C)Oc1ccccc12.
What is the InChIKey of (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?
The InChIKey is LXJIPKCKUCUNGQ-NURSFMCSSA-N. The full InChI is InChI=1S/C14H15NO4/c1-14-7-9(8-5-3-4-6-10(8)19-14)11(13(17)18)12(16)15(14)2/h3-6,9,11H,7H2,1-2H3,(H,17,18)/t9-,11-,14+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 261.28 g/mol, XLogP of 1.44, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 50897916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).