dimethyl 2-ethenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-3,3-dicarboxylate

C18H21NO4 — CID 164680676

IUPACdimethyl 2-ethenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-3,3-dicarboxylate
SMILESC=CC1N2CCCc3cccc(c32)CC1(C(=O)OC)C(=O)OC
InChIInChI=1S/C18H21NO4/c1-4-14-18(16(20)22-2,17(21)23-3)11-13-8-5-7-12-9-6-10-19(14)15(12)13/h4-5,7-8,14H,1,6,9-11H2,2-3H3
InChIKeyOUXOEEUMICWZIX-UHFFFAOYSA-N
MW315.37 g/mol
LogP1.88
Rot. Bonds3

About dimethyl 2-ethenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-3,3-dicarboxylate

dimethyl 2-ethenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-3,3-dicarboxylate (PubChem CID 164680676) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is dimethyl 2-ethenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-3,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-ethenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-3,3-dicarboxylate
PubChem CID164680676
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Namedimethyl 2-ethenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-3,3-dicarboxylate
SMILESC=CC1N2CCCc3cccc(c32)CC1(C(=O)OC)C(=O)OC
InChIInChI=1S/C18H21NO4/c1-4-14-18(16(20)22-2,17(21)23-3)11-13-8-5-7-12-9-6-10-19(14)15(12)13/h4-5,7-8,14H,1,6,9-11H2,2-3H3
InChIKeyOUXOEEUMICWZIX-UHFFFAOYSA-N
XLogP1.88
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene
CID 14090452
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CID 10088254
dimethyl 7-phenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-3,3-dicarboxylate
CID 164680766
dimethyl 2,4-diphenylcyclopent-3-ene-1,1-dicarboxylate
CID 71745981
dimethyl 2-ethenylcyclopropane-1,1-dicarboxylate
CID 10464992
1-(7-methoxy-2,3-dihydroindol-1-yl)prop-2-en-1-one
CID 138549870
methyl 3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)prop-2-enoate
CID 79896178
methyl 2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)acetate
CID 63152884
(1-aminocyclopropyl)-(8-methoxy-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 65466415
tert-butyl 8-(3-methoxy-3-oxoprop-1-enyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 68523765
dimethyl 3-(4-methoxyphenyl)-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate
CID 101474665
2-methoxy-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 60721467

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-ethenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-3,3-dicarboxylate?
The IUPAC name of dimethyl 2-ethenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-3,3-dicarboxylate (CID 164680676) is dimethyl 2-ethenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-3,3-dicarboxylate.
What is the SMILES notation for dimethyl 2-ethenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-3,3-dicarboxylate?
The canonical SMILES for dimethyl 2-ethenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-3,3-dicarboxylate is C=CC1N2CCCc3cccc(c32)CC1(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-ethenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-3,3-dicarboxylate?
The InChIKey is OUXOEEUMICWZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c1-4-14-18(16(20)22-2,17(21)23-3)11-13-8-5-7-12-9-6-10-19(14)15(12)13/h4-5,7-8,14H,1,6,9-11H2,2-3H3.
What are the key properties of dimethyl 2-ethenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-3,3-dicarboxylate?
dimethyl 2-ethenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-3,3-dicarboxylate has a molecular weight of 315.37 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-ethenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-3,3-dicarboxylate is sourced from PubChem (CID 164680676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).