ethyl (2R,6R)-3-azatetracyclo[5.4.0.02,4.03,6]undeca-1(11),7,9-triene-4-carboxylate

C13H13NO2 — CID 89007816

IUPACethyl (2R,6R)-3-azatetracyclo[5.4.0.02,4.03,6]undeca-1(11),7,9-triene-4-carboxylate
SMILESCCOC(=O)C12C[C@@H]3c4ccccc4C1N32
InChIInChI=1S/C13H13NO2/c1-2-16-12(15)13-7-10-8-5-3-4-6-9(8)11(13)14(10)13/h3-6,10-11H,2,7H2,1H3/t10-,11?,13?,14?/m1/s1
InChIKeyKIIFABSEEPOMFO-AZAQEYEISA-N
MW215.25 g/mol
LogP1.80
Rot. Bonds2

About ethyl (2R,6R)-3-azatetracyclo[5.4.0.02,4.03,6]undeca-1(11),7,9-triene-4-carboxylate

ethyl (2R,6R)-3-azatetracyclo[5.4.0.02,4.03,6]undeca-1(11),7,9-triene-4-carboxylate (PubChem CID 89007816) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is ethyl (2R,6R)-3-azatetracyclo[5.4.0.02,4.03,6]undeca-1(11),7,9-triene-4-carboxylate.

Molecular Properties

Compound Nameethyl (2R,6R)-3-azatetracyclo[5.4.0.02,4.03,6]undeca-1(11),7,9-triene-4-carboxylate
PubChem CID89007816
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Nameethyl (2R,6R)-3-azatetracyclo[5.4.0.02,4.03,6]undeca-1(11),7,9-triene-4-carboxylate
SMILESCCOC(=O)C12C[C@@H]3c4ccccc4C1N32
InChIInChI=1S/C13H13NO2/c1-2-16-12(15)13-7-10-8-5-3-4-6-9(8)11(13)14(10)13/h3-6,10-11H,2,7H2,1H3/t10-,11?,13?,14?/m1/s1
InChIKeyKIIFABSEEPOMFO-AZAQEYEISA-N
XLogP1.80
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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ethyl 1-amino-2-(2-methoxyphenyl)cyclopropane-1-carboxylate
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CID 102520538
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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,6R)-3-azatetracyclo[5.4.0.02,4.03,6]undeca-1(11),7,9-triene-4-carboxylate?
The IUPAC name of ethyl (2R,6R)-3-azatetracyclo[5.4.0.02,4.03,6]undeca-1(11),7,9-triene-4-carboxylate (CID 89007816) is ethyl (2R,6R)-3-azatetracyclo[5.4.0.02,4.03,6]undeca-1(11),7,9-triene-4-carboxylate.
What is the SMILES notation for ethyl (2R,6R)-3-azatetracyclo[5.4.0.02,4.03,6]undeca-1(11),7,9-triene-4-carboxylate?
The canonical SMILES for ethyl (2R,6R)-3-azatetracyclo[5.4.0.02,4.03,6]undeca-1(11),7,9-triene-4-carboxylate is CCOC(=O)C12C[C@@H]3c4ccccc4C1N32.
What is the InChIKey of ethyl (2R,6R)-3-azatetracyclo[5.4.0.02,4.03,6]undeca-1(11),7,9-triene-4-carboxylate?
The InChIKey is KIIFABSEEPOMFO-AZAQEYEISA-N. The full InChI is InChI=1S/C13H13NO2/c1-2-16-12(15)13-7-10-8-5-3-4-6-9(8)11(13)14(10)13/h3-6,10-11H,2,7H2,1H3/t10-,11?,13?,14?/m1/s1.
What are the key properties of ethyl (2R,6R)-3-azatetracyclo[5.4.0.02,4.03,6]undeca-1(11),7,9-triene-4-carboxylate?
ethyl (2R,6R)-3-azatetracyclo[5.4.0.02,4.03,6]undeca-1(11),7,9-triene-4-carboxylate has a molecular weight of 215.25 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,6R)-3-azatetracyclo[5.4.0.02,4.03,6]undeca-1(11),7,9-triene-4-carboxylate is sourced from PubChem (CID 89007816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).