ethyl 12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate

C16H17NO3 — CID 68923915

IUPACethyl 12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate
SMILESCCOC(=O)c1cn2c3c(cccc3c1=O)CCC2C
InChIInChI=1S/C16H17NO3/c1-3-20-16(19)13-9-17-10(2)7-8-11-5-4-6-12(14(11)17)15(13)18/h4-6,9-10H,3,7-8H2,1-2H3
InChIKeyHLHQTEXDJUMDTN-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.69
Rot. Bonds2

About ethyl 12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate

ethyl 12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate (PubChem CID 68923915) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is ethyl 12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate.

Molecular Properties

Compound Nameethyl 12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate
PubChem CID68923915
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Nameethyl 12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate
SMILESCCOC(=O)c1cn2c3c(cccc3c1=O)CCC2C
InChIInChI=1S/C16H17NO3/c1-3-20-16(19)13-9-17-10(2)7-8-11-5-4-6-12(14(11)17)15(13)18/h4-6,9-10H,3,7-8H2,1-2H3
InChIKeyHLHQTEXDJUMDTN-UHFFFAOYSA-N
XLogP2.69
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate?
The IUPAC name of ethyl 12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate (CID 68923915) is ethyl 12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate.
What is the SMILES notation for ethyl 12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate?
The canonical SMILES for ethyl 12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate is CCOC(=O)c1cn2c3c(cccc3c1=O)CCC2C.
What is the InChIKey of ethyl 12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate?
The InChIKey is HLHQTEXDJUMDTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-3-20-16(19)13-9-17-10(2)7-8-11-5-4-6-12(14(11)17)15(13)18/h4-6,9-10H,3,7-8H2,1-2H3.
What are the key properties of ethyl 12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate?
ethyl 12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate has a molecular weight of 271.32 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate is sourced from PubChem (CID 68923915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).