methyl 3-cyclopentyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

C15H19NO4 — CID 654906

IUPACmethyl 3-cyclopentyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCOC(=O)C1C2C=CC3(CN(C4CCCC4)C(=O)C13)O2
InChIInChI=1S/C15H19NO4/c1-19-14(18)11-10-6-7-15(20-10)8-16(13(17)12(11)15)9-4-2-3-5-9/h6-7,9-12H,2-5,8H2,1H3
InChIKeyXLKNNCVAHJBTJB-UHFFFAOYSA-N
MW277.32 g/mol
LogP0.88
Rot. Bonds2

About methyl 3-cyclopentyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

methyl 3-cyclopentyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (PubChem CID 654906) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is methyl 3-cyclopentyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-cyclopentyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
PubChem CID654906
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Namemethyl 3-cyclopentyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCOC(=O)C1C2C=CC3(CN(C4CCCC4)C(=O)C13)O2
InChIInChI=1S/C15H19NO4/c1-19-14(18)11-10-6-7-15(20-10)8-16(13(17)12(11)15)9-4-2-3-5-9/h6-7,9-12H,2-5,8H2,1H3
InChIKeyXLKNNCVAHJBTJB-UHFFFAOYSA-N
XLogP0.88
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 2772052
CID 2772052
CID 3154614
CID 3154614
CID 4914572
CID 4914572
CID 5307624
CID 5307624
CID 3151656
CID 3151656
CID 5389722
CID 5389722
CID 5389826
CID 5389826
CID 651859
CID 651859
CID 5309615
CID 5309615
CID 645004
CID 645004
CID 651532
CID 651532
CID 2772032
CID 2772032

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyclopentyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The IUPAC name of methyl 3-cyclopentyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (CID 654906) is methyl 3-cyclopentyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.
What is the SMILES notation for methyl 3-cyclopentyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The canonical SMILES for methyl 3-cyclopentyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is COC(=O)C1C2C=CC3(CN(C4CCCC4)C(=O)C13)O2.
What is the InChIKey of methyl 3-cyclopentyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The InChIKey is XLKNNCVAHJBTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-19-14(18)11-10-6-7-15(20-10)8-16(13(17)12(11)15)9-4-2-3-5-9/h6-7,9-12H,2-5,8H2,1H3.
What are the key properties of methyl 3-cyclopentyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
methyl 3-cyclopentyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate has a molecular weight of 277.32 g/mol, XLogP of 0.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclopentyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is sourced from PubChem (CID 654906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).