ethyl 9-acetamidotricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-9-carboxylate

C20H21NO3 — CID 5232710

IUPACethyl 9-acetamidotricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-9-carboxylate
SMILESCCOC(=O)C1(NC(C)=O)Cc2ccccc2-c2ccccc2C1
InChIInChI=1S/C20H21NO3/c1-3-24-19(23)20(21-14(2)22)12-15-8-4-6-10-17(15)18-11-7-5-9-16(18)13-20/h4-11H,3,12-13H2,1-2H3,(H,21,22)
InChIKeyADSDUGZAEUFXEI-UHFFFAOYSA-N
MW323.39 g/mol
LogP2.89
Rot. Bonds3

About ethyl 9-acetamidotricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-9-carboxylate

ethyl 9-acetamidotricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-9-carboxylate (PubChem CID 5232710) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is ethyl 9-acetamidotricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-9-carboxylate.

Molecular Properties

Compound Nameethyl 9-acetamidotricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-9-carboxylate
PubChem CID5232710
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Nameethyl 9-acetamidotricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-9-carboxylate
SMILESCCOC(=O)C1(NC(C)=O)Cc2ccccc2-c2ccccc2C1
InChIInChI=1S/C20H21NO3/c1-3-24-19(23)20(21-14(2)22)12-15-8-4-6-10-17(15)18-11-7-5-9-16(18)13-20/h4-11H,3,12-13H2,1-2H3,(H,21,22)
InChIKeyADSDUGZAEUFXEI-UHFFFAOYSA-N
XLogP2.89
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 9-acetamidotricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 9-acetamidotricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-9-carboxylate?
The IUPAC name of ethyl 9-acetamidotricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-9-carboxylate (CID 5232710) is ethyl 9-acetamidotricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-9-carboxylate.
What is the SMILES notation for ethyl 9-acetamidotricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-9-carboxylate?
The canonical SMILES for ethyl 9-acetamidotricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-9-carboxylate is CCOC(=O)C1(NC(C)=O)Cc2ccccc2-c2ccccc2C1.
What is the InChIKey of ethyl 9-acetamidotricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-9-carboxylate?
The InChIKey is ADSDUGZAEUFXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c1-3-24-19(23)20(21-14(2)22)12-15-8-4-6-10-17(15)18-11-7-5-9-16(18)13-20/h4-11H,3,12-13H2,1-2H3,(H,21,22).
What are the key properties of ethyl 9-acetamidotricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-9-carboxylate?
ethyl 9-acetamidotricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-9-carboxylate has a molecular weight of 323.39 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-acetamidotricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-9-carboxylate is sourced from PubChem (CID 5232710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).