dimethyl (9R,12R)-8-methylidene-12-phenyl-13-oxa-1-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11,11-dicarboxylate

C22H21NO5 — CID 11417615

IUPACdimethyl (9R,12R)-8-methylidene-12-phenyl-13-oxa-1-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11,11-dicarboxylate
SMILESC=C1c2ccccc2N2O[C@@H]1CC(C(=O)OC)(C(=O)OC)[C@H]2c1ccccc1
InChIInChI=1S/C22H21NO5/c1-14-16-11-7-8-12-17(16)23-19(15-9-5-4-6-10-15)22(20(24)26-2,21(25)27-3)13-18(14)28-23/h4-12,18-19H,1,13H2,2-3H3/t18-,19-/m1/s1
InChIKeyIVIXHOUBBNGXTJ-RTBURBONSA-N
MW379.41 g/mol
LogP3.30
Rot. Bonds3

About dimethyl (9R,12R)-8-methylidene-12-phenyl-13-oxa-1-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11,11-dicarboxylate

dimethyl (9R,12R)-8-methylidene-12-phenyl-13-oxa-1-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11,11-dicarboxylate (PubChem CID 11417615) has the molecular formula C22H21NO5 and a molecular weight of 379.41 g/mol. Its IUPAC name is dimethyl (9R,12R)-8-methylidene-12-phenyl-13-oxa-1-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11,11-dicarboxylate.

Molecular Properties

Compound Namedimethyl (9R,12R)-8-methylidene-12-phenyl-13-oxa-1-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11,11-dicarboxylate
PubChem CID11417615
Molecular FormulaC22H21NO5
Molecular Weight379.41 g/mol
Exact Mass379.14
IUPAC Namedimethyl (9R,12R)-8-methylidene-12-phenyl-13-oxa-1-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11,11-dicarboxylate
SMILESC=C1c2ccccc2N2O[C@@H]1CC(C(=O)OC)(C(=O)OC)[C@H]2c1ccccc1
InChIInChI=1S/C22H21NO5/c1-14-16-11-7-8-12-17(16)23-19(15-9-5-4-6-10-15)22(20(24)26-2,21(25)27-3)13-18(14)28-23/h4-12,18-19H,1,13H2,2-3H3/t18-,19-/m1/s1
InChIKeyIVIXHOUBBNGXTJ-RTBURBONSA-N
XLogP3.30
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze dimethyl (9R,12R)-8-methylidene-12-phenyl-13-oxa-1-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11,11-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (9R,12R)-8-methylidene-12-phenyl-13-oxa-1-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11,11-dicarboxylate?
The IUPAC name of dimethyl (9R,12R)-8-methylidene-12-phenyl-13-oxa-1-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11,11-dicarboxylate (CID 11417615) is dimethyl (9R,12R)-8-methylidene-12-phenyl-13-oxa-1-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11,11-dicarboxylate.
What is the SMILES notation for dimethyl (9R,12R)-8-methylidene-12-phenyl-13-oxa-1-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11,11-dicarboxylate?
The canonical SMILES for dimethyl (9R,12R)-8-methylidene-12-phenyl-13-oxa-1-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11,11-dicarboxylate is C=C1c2ccccc2N2O[C@@H]1CC(C(=O)OC)(C(=O)OC)[C@H]2c1ccccc1.
What is the InChIKey of dimethyl (9R,12R)-8-methylidene-12-phenyl-13-oxa-1-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11,11-dicarboxylate?
The InChIKey is IVIXHOUBBNGXTJ-RTBURBONSA-N. The full InChI is InChI=1S/C22H21NO5/c1-14-16-11-7-8-12-17(16)23-19(15-9-5-4-6-10-15)22(20(24)26-2,21(25)27-3)13-18(14)28-23/h4-12,18-19H,1,13H2,2-3H3/t18-,19-/m1/s1.
What are the key properties of dimethyl (9R,12R)-8-methylidene-12-phenyl-13-oxa-1-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11,11-dicarboxylate?
dimethyl (9R,12R)-8-methylidene-12-phenyl-13-oxa-1-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11,11-dicarboxylate has a molecular weight of 379.41 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (9R,12R)-8-methylidene-12-phenyl-13-oxa-1-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11,11-dicarboxylate is sourced from PubChem (CID 11417615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).