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

C21H25NO4 — CID 3242448

IUPACpentyl 3-(2-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCCCCCOC(=O)C1C2C=CC3(CN(c4ccccc4C)C(=O)C13)O2
InChIInChI=1S/C21H25NO4/c1-3-4-7-12-25-20(24)17-16-10-11-21(26-16)13-22(19(23)18(17)21)15-9-6-5-8-14(15)2/h5-6,8-11,16-18H,3-4,7,12-13H2,1-2H3
InChIKeySBDWZBRKGCELCC-UHFFFAOYSA-N
MW355.43 g/mol
LogP3.01
Rot. Bonds6

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

pentyl 3-(2-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (PubChem CID 3242448) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is pentyl 3-(2-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.

Molecular Properties

Compound Namepentyl 3-(2-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
PubChem CID3242448
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Namepentyl 3-(2-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCCCCCOC(=O)C1C2C=CC3(CN(c4ccccc4C)C(=O)C13)O2
InChIInChI=1S/C21H25NO4/c1-3-4-7-12-25-20(24)17-16-10-11-21(26-16)13-22(19(23)18(17)21)15-9-6-5-8-14(15)2/h5-6,8-11,16-18H,3-4,7,12-13H2,1-2H3
InChIKeySBDWZBRKGCELCC-UHFFFAOYSA-N
XLogP3.01
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pentyl 3-(2-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The IUPAC name of pentyl 3-(2-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (CID 3242448) is pentyl 3-(2-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.
What is the SMILES notation for pentyl 3-(2-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The canonical SMILES for pentyl 3-(2-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is CCCCCOC(=O)C1C2C=CC3(CN(c4ccccc4C)C(=O)C13)O2.
What is the InChIKey of pentyl 3-(2-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The InChIKey is SBDWZBRKGCELCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-3-4-7-12-25-20(24)17-16-10-11-21(26-16)13-22(19(23)18(17)21)15-9-6-5-8-14(15)2/h5-6,8-11,16-18H,3-4,7,12-13H2,1-2H3.
What are the key properties of pentyl 3-(2-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
pentyl 3-(2-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate has a molecular weight of 355.43 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 3-(2-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is sourced from PubChem (CID 3242448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).