ethyl 3-(7-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yl)propanoate

C11H13NO2 — CID 142874027

IUPACethyl 3-(7-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yl)propanoate
SMILESCCOC(=O)CCN1c2ccccc21
InChIInChI=1S/C11H13NO2/c1-2-14-11(13)7-8-12-9-5-3-4-6-10(9)12/h3-6H,2,7-8H2,1H3
InChIKeyZLDKYXQATCPGPT-UHFFFAOYSA-N
MW191.23 g/mol
LogP2.09
Rot. Bonds4

About ethyl 3-(7-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yl)propanoate

ethyl 3-(7-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yl)propanoate (PubChem CID 142874027) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is ethyl 3-(7-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(7-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yl)propanoate
PubChem CID142874027
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Nameethyl 3-(7-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yl)propanoate
SMILESCCOC(=O)CCN1c2ccccc21
InChIInChI=1S/C11H13NO2/c1-2-14-11(13)7-8-12-9-5-3-4-6-10(9)12/h3-6H,2,7-8H2,1H3
InChIKeyZLDKYXQATCPGPT-UHFFFAOYSA-N
XLogP2.09
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 52.09
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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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(7-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yl)propanoate?
The IUPAC name of ethyl 3-(7-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yl)propanoate (CID 142874027) is ethyl 3-(7-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yl)propanoate.
What is the SMILES notation for ethyl 3-(7-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yl)propanoate?
The canonical SMILES for ethyl 3-(7-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yl)propanoate is CCOC(=O)CCN1c2ccccc21.
What is the InChIKey of ethyl 3-(7-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yl)propanoate?
The InChIKey is ZLDKYXQATCPGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c1-2-14-11(13)7-8-12-9-5-3-4-6-10(9)12/h3-6H,2,7-8H2,1H3.
What are the key properties of ethyl 3-(7-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yl)propanoate?
ethyl 3-(7-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yl)propanoate has a molecular weight of 191.23 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(7-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yl)propanoate is sourced from PubChem (CID 142874027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).