ethyl 2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-carboxylate

C15H17NO3 — CID 116993198

IUPACethyl 2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-carboxylate
SMILESCCOC(=O)c1cc2c3c(c1)CCC(=O)N3CCC2
InChIInChI=1S/C15H17NO3/c1-2-19-15(18)12-8-10-4-3-7-16-13(17)6-5-11(9-12)14(10)16/h8-9H,2-7H2,1H3
InChIKeyCVUQKMAAAYKFEA-UHFFFAOYSA-N
MW259.30 g/mol
LogP2.09
Rot. Bonds2

About ethyl 2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-carboxylate

ethyl 2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-carboxylate (PubChem CID 116993198) has the molecular formula C15H17NO3 and a molecular weight of 259.30 g/mol. Its IUPAC name is ethyl 2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-carboxylate.

Molecular Properties

Compound Nameethyl 2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-carboxylate
PubChem CID116993198
Molecular FormulaC15H17NO3
Molecular Weight259.30 g/mol
Exact Mass259.12
IUPAC Nameethyl 2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-carboxylate
SMILESCCOC(=O)c1cc2c3c(c1)CCC(=O)N3CCC2
InChIInChI=1S/C15H17NO3/c1-2-19-15(18)12-8-10-4-3-7-16-13(17)6-5-11(9-12)14(10)16/h8-9H,2-7H2,1H3
InChIKeyCVUQKMAAAYKFEA-UHFFFAOYSA-N
XLogP2.09
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonylamino]benzoate
CID 7526497
methyl 2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxylate
CID 116993329
7-(4-ethylpiperazine-1-carbonyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
CID 110384113
7-(azepane-1-carbonyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
CID 110384168
7-(1-aminoethyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
CID 116993141
7-(1-aminopropan-2-yl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
CID 116993145
N,N-diethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxamide
CID 110384283
7-(morpholine-4-carbonyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
CID 110384107
ethyl 4-(2-oxoazepan-1-yl)benzoate
CID 168817150
7-(2-sulfanylethyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
CID 116993171
N,N-diethyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxamide
CID 110384026
ethyl 5-amino-2-(2-oxopyrrolidin-1-yl)benzoate
CID 57245785

Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-carboxylate?
The IUPAC name of ethyl 2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-carboxylate (CID 116993198) is ethyl 2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-carboxylate.
What is the SMILES notation for ethyl 2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-carboxylate?
The canonical SMILES for ethyl 2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-carboxylate is CCOC(=O)c1cc2c3c(c1)CCC(=O)N3CCC2.
What is the InChIKey of ethyl 2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-carboxylate?
The InChIKey is CVUQKMAAAYKFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-2-19-15(18)12-8-10-4-3-7-16-13(17)6-5-11(9-12)14(10)16/h8-9H,2-7H2,1H3.
What are the key properties of ethyl 2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-carboxylate?
ethyl 2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-carboxylate has a molecular weight of 259.30 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-carboxylate is sourced from PubChem (CID 116993198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).