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

C15H17NO4 — CID 98118641

IUPACmethyl (1R,9R,12S)-9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)N(C)[C@@]2(C)C[C@H]1c1ccccc1O2
InChIInChI=1S/C15H17NO4/c1-15-8-10(9-6-4-5-7-11(9)20-15)12(14(18)19-3)13(17)16(15)2/h4-7,10,12H,8H2,1-3H3/t10-,12-,15+/m0/s1
InChIKeyAZKCFCPNPADXAQ-ITDIGPHOSA-N
MW275.30 g/mol
LogP1.53
Rot. Bonds1

About 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

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 (PubChem CID 98118641) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (1R,9R,12S)-9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylate
PubChem CID98118641
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Namemethyl (1R,9R,12S)-9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)N(C)[C@@]2(C)C[C@H]1c1ccccc1O2
InChIInChI=1S/C15H17NO4/c1-15-8-10(9-6-4-5-7-11(9)20-15)12(14(18)19-3)13(17)16(15)2/h4-7,10,12H,8H2,1-3H3/t10-,12-,15+/m0/s1
InChIKeyAZKCFCPNPADXAQ-ITDIGPHOSA-N
XLogP1.53
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@H]1C(=O)N(C)[C@@]2(C)C[C@H]1c1ccccc1O2.
What is the InChIKey of 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?
The InChIKey is AZKCFCPNPADXAQ-ITDIGPHOSA-N. The full InChI is InChI=1S/C15H17NO4/c1-15-8-10(9-6-4-5-7-11(9)20-15)12(14(18)19-3)13(17)16(15)2/h4-7,10,12H,8H2,1-3H3/t10-,12-,15+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 275.30 g/mol, XLogP of 1.53, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 98118641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).