prop-2-enyl (1S,9R,13R)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate

C15H16N2O4 — CID 98045714

IUPACprop-2-enyl (1S,9R,13R)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate
SMILESC=CCOC(=O)[C@@H]1[C@@H]2NC(=O)N[C@]1(C)Oc1ccccc12
InChIInChI=1S/C15H16N2O4/c1-3-8-20-13(18)11-12-9-6-4-5-7-10(9)21-15(11,2)17-14(19)16-12/h3-7,11-12H,1,8H2,2H3,(H2,16,17,19)/t11-,12+,15+/m0/s1
InChIKeyPLKQLEKOTIKHIN-YWPYICTPSA-N
MW288.30 g/mol
LogP1.49
Rot. Bonds3

About prop-2-enyl (1S,9R,13R)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate

prop-2-enyl (1S,9R,13R)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate (PubChem CID 98045714) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is prop-2-enyl (1S,9R,13R)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (1S,9R,13R)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate
PubChem CID98045714
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Nameprop-2-enyl (1S,9R,13R)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate
SMILESC=CCOC(=O)[C@@H]1[C@@H]2NC(=O)N[C@]1(C)Oc1ccccc12
InChIInChI=1S/C15H16N2O4/c1-3-8-20-13(18)11-12-9-6-4-5-7-10(9)21-15(11,2)17-14(19)16-12/h3-7,11-12H,1,8H2,2H3,(H2,16,17,19)/t11-,12+,15+/m0/s1
InChIKeyPLKQLEKOTIKHIN-YWPYICTPSA-N
XLogP1.49
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (1S,9R,13R)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate?
The IUPAC name of prop-2-enyl (1S,9R,13R)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate (CID 98045714) is prop-2-enyl (1S,9R,13R)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate.
What is the SMILES notation for prop-2-enyl (1S,9R,13R)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate?
The canonical SMILES for prop-2-enyl (1S,9R,13R)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate is C=CCOC(=O)[C@@H]1[C@@H]2NC(=O)N[C@]1(C)Oc1ccccc12.
What is the InChIKey of prop-2-enyl (1S,9R,13R)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate?
The InChIKey is PLKQLEKOTIKHIN-YWPYICTPSA-N. The full InChI is InChI=1S/C15H16N2O4/c1-3-8-20-13(18)11-12-9-6-4-5-7-10(9)21-15(11,2)17-14(19)16-12/h3-7,11-12H,1,8H2,2H3,(H2,16,17,19)/t11-,12+,15+/m0/s1.
What are the key properties of prop-2-enyl (1S,9R,13R)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate?
prop-2-enyl (1S,9R,13R)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate has a molecular weight of 288.30 g/mol, XLogP of 1.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (1S,9R,13R)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate is sourced from PubChem (CID 98045714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).