methyl 4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

C18H19NO4 — CID 653686

IUPACmethyl 4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCOC(=O)C1C2C=CC3(CN(CCc4ccccc4)C(=O)C13)O2
InChIInChI=1S/C18H19NO4/c1-22-17(21)14-13-7-9-18(23-13)11-19(16(20)15(14)18)10-8-12-5-3-2-4-6-12/h2-7,9,13-15H,8,10-11H2,1H3
InChIKeyDOEYEWKFJDCWRZ-UHFFFAOYSA-N
MW313.35 g/mol
LogP1.18
Rot. Bonds4

About methyl 4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

methyl 4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (PubChem CID 653686) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is methyl 4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
PubChem CID653686
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Namemethyl 4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCOC(=O)C1C2C=CC3(CN(CCc4ccccc4)C(=O)C13)O2
InChIInChI=1S/C18H19NO4/c1-22-17(21)14-13-7-9-18(23-13)11-19(16(20)15(14)18)10-8-12-5-3-2-4-6-12/h2-7,9,13-15H,8,10-11H2,1H3
InChIKeyDOEYEWKFJDCWRZ-UHFFFAOYSA-N
XLogP1.18
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 51.18
H-Bond Donors ≤ 50
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 methyl 4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The IUPAC name of methyl 4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (CID 653686) is methyl 4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.
What is the SMILES notation for methyl 4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The canonical SMILES for methyl 4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is COC(=O)C1C2C=CC3(CN(CCc4ccccc4)C(=O)C13)O2.
What is the InChIKey of methyl 4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The InChIKey is DOEYEWKFJDCWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c1-22-17(21)14-13-7-9-18(23-13)11-19(16(20)15(14)18)10-8-12-5-3-2-4-6-12/h2-7,9,13-15H,8,10-11H2,1H3.
What are the key properties of methyl 4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
methyl 4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate has a molecular weight of 313.35 g/mol, XLogP of 1.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is sourced from PubChem (CID 653686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).