methyl 13-azatricyclo[7.3.1.05,13]trideca-1,3-diene-2-carboxylate

C14H19NO2 — CID 135012866

IUPACmethyl 13-azatricyclo[7.3.1.05,13]trideca-1,3-diene-2-carboxylate
SMILESCOC(=O)C1=C2CCCC3CCCC(C=C1)N23
InChIInChI=1S/C14H19NO2/c1-17-14(16)12-9-8-11-5-2-4-10-6-3-7-13(12)15(10)11/h8-11H,2-7H2,1H3
InChIKeyAZPWBROGMWYVNY-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.39
Rot. Bonds1

About methyl 13-azatricyclo[7.3.1.05,13]trideca-1,3-diene-2-carboxylate

methyl 13-azatricyclo[7.3.1.05,13]trideca-1,3-diene-2-carboxylate (PubChem CID 135012866) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is methyl 13-azatricyclo[7.3.1.05,13]trideca-1,3-diene-2-carboxylate.

Molecular Properties

Compound Namemethyl 13-azatricyclo[7.3.1.05,13]trideca-1,3-diene-2-carboxylate
PubChem CID135012866
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Namemethyl 13-azatricyclo[7.3.1.05,13]trideca-1,3-diene-2-carboxylate
SMILESCOC(=O)C1=C2CCCC3CCCC(C=C1)N23
InChIInChI=1S/C14H19NO2/c1-17-14(16)12-9-8-11-5-2-4-10-6-3-7-13(12)15(10)11/h8-11H,2-7H2,1H3
InChIKeyAZPWBROGMWYVNY-UHFFFAOYSA-N
XLogP2.39
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 13-azatricyclo[7.3.1.05,13]trideca-1,3-diene-2-carboxylate?
The IUPAC name of methyl 13-azatricyclo[7.3.1.05,13]trideca-1,3-diene-2-carboxylate (CID 135012866) is methyl 13-azatricyclo[7.3.1.05,13]trideca-1,3-diene-2-carboxylate.
What is the SMILES notation for methyl 13-azatricyclo[7.3.1.05,13]trideca-1,3-diene-2-carboxylate?
The canonical SMILES for methyl 13-azatricyclo[7.3.1.05,13]trideca-1,3-diene-2-carboxylate is COC(=O)C1=C2CCCC3CCCC(C=C1)N23.
What is the InChIKey of methyl 13-azatricyclo[7.3.1.05,13]trideca-1,3-diene-2-carboxylate?
The InChIKey is AZPWBROGMWYVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-17-14(16)12-9-8-11-5-2-4-10-6-3-7-13(12)15(10)11/h8-11H,2-7H2,1H3.
What are the key properties of methyl 13-azatricyclo[7.3.1.05,13]trideca-1,3-diene-2-carboxylate?
methyl 13-azatricyclo[7.3.1.05,13]trideca-1,3-diene-2-carboxylate has a molecular weight of 233.31 g/mol, XLogP of 2.39, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 13-azatricyclo[7.3.1.05,13]trideca-1,3-diene-2-carboxylate is sourced from PubChem (CID 135012866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).