Ethyl 3-azabicyclo[3.1.0]hex-2-ene-2-carboxylate

C8H11NO2 — CID 13150530

IUPACethyl 3-azabicyclo[3.1.0]hex-2-ene-2-carboxylate
SMILESCCOC(=O)C1=NCC2C1C2
InChIInChI=1S/C8H11NO2/c1-2-11-8(10)7-6-3-5(6)4-9-7/h5-6H,2-4H2,1H3
InChIKeyYKJWWSPTZQSDFQ-UHFFFAOYSA-N
MW153.18 g/mol
LogP0.40
Rot. Bonds3

About Ethyl 3-azabicyclo[3.1.0]hex-2-ene-2-carboxylate

Ethyl 3-azabicyclo[3.1.0]hex-2-ene-2-carboxylate (PubChem CID 13150530) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is ethyl 3-azabicyclo[3.1.0]hex-2-ene-2-carboxylate.

Molecular Properties

Compound NameEthyl 3-azabicyclo[3.1.0]hex-2-ene-2-carboxylate
PubChem CID13150530
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Nameethyl 3-azabicyclo[3.1.0]hex-2-ene-2-carboxylate
SMILESCCOC(=O)C1=NCC2C1C2
InChIInChI=1S/C8H11NO2/c1-2-11-8(10)7-6-3-5(6)4-9-7/h5-6H,2-4H2,1H3
InChIKeyYKJWWSPTZQSDFQ-UHFFFAOYSA-N
XLogP0.40
TPSA38.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity222

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of Ethyl 3-azabicyclo[3.1.0]hex-2-ene-2-carboxylate?
The IUPAC name of Ethyl 3-azabicyclo[3.1.0]hex-2-ene-2-carboxylate (CID 13150530) is ethyl 3-azabicyclo[3.1.0]hex-2-ene-2-carboxylate.
What is the SMILES notation for Ethyl 3-azabicyclo[3.1.0]hex-2-ene-2-carboxylate?
The canonical SMILES for Ethyl 3-azabicyclo[3.1.0]hex-2-ene-2-carboxylate is CCOC(=O)C1=NCC2C1C2.
What is the InChIKey of Ethyl 3-azabicyclo[3.1.0]hex-2-ene-2-carboxylate?
The InChIKey is YKJWWSPTZQSDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2/c1-2-11-8(10)7-6-3-5(6)4-9-7/h5-6H,2-4H2,1H3.
What are the key properties of Ethyl 3-azabicyclo[3.1.0]hex-2-ene-2-carboxylate?
Ethyl 3-azabicyclo[3.1.0]hex-2-ene-2-carboxylate has a molecular weight of 153.18 g/mol, XLogP of 0.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl 3-azabicyclo[3.1.0]hex-2-ene-2-carboxylate is sourced from PubChem (CID 13150530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).