ethyl 1,2,2a,7b-tetrahydro-[1]benzofuro[3,2-b]azete-5-carboxylate

C12H13NO3 — CID 122462245

IUPACethyl 1,2,2a,7b-tetrahydro-[1]benzofuro[3,2-b]azete-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)OC1CNC21
InChIInChI=1S/C12H13NO3/c1-2-15-12(14)7-3-4-8-9(5-7)16-10-6-13-11(8)10/h3-5,10-11,13H,2,6H2,1H3
InChIKeyMIBJLGIUWINUCL-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.27
Rot. Bonds2

About ethyl 1,2,2a,7b-tetrahydro-[1]benzofuro[3,2-b]azete-5-carboxylate

ethyl 1,2,2a,7b-tetrahydro-[1]benzofuro[3,2-b]azete-5-carboxylate (PubChem CID 122462245) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is ethyl 1,2,2a,7b-tetrahydro-[1]benzofuro[3,2-b]azete-5-carboxylate.

Molecular Properties

Compound Nameethyl 1,2,2a,7b-tetrahydro-[1]benzofuro[3,2-b]azete-5-carboxylate
PubChem CID122462245
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Nameethyl 1,2,2a,7b-tetrahydro-[1]benzofuro[3,2-b]azete-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)OC1CNC21
InChIInChI=1S/C12H13NO3/c1-2-15-12(14)7-3-4-8-9(5-7)16-10-6-13-11(8)10/h3-5,10-11,13H,2,6H2,1H3
InChIKeyMIBJLGIUWINUCL-UHFFFAOYSA-N
XLogP1.27
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1,2,2a,7b-tetrahydro-[1]benzofuro[3,2-b]azete-5-carboxylate?
The IUPAC name of ethyl 1,2,2a,7b-tetrahydro-[1]benzofuro[3,2-b]azete-5-carboxylate (CID 122462245) is ethyl 1,2,2a,7b-tetrahydro-[1]benzofuro[3,2-b]azete-5-carboxylate.
What is the SMILES notation for ethyl 1,2,2a,7b-tetrahydro-[1]benzofuro[3,2-b]azete-5-carboxylate?
The canonical SMILES for ethyl 1,2,2a,7b-tetrahydro-[1]benzofuro[3,2-b]azete-5-carboxylate is CCOC(=O)c1ccc2c(c1)OC1CNC21.
What is the InChIKey of ethyl 1,2,2a,7b-tetrahydro-[1]benzofuro[3,2-b]azete-5-carboxylate?
The InChIKey is MIBJLGIUWINUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-2-15-12(14)7-3-4-8-9(5-7)16-10-6-13-11(8)10/h3-5,10-11,13H,2,6H2,1H3.
What are the key properties of ethyl 1,2,2a,7b-tetrahydro-[1]benzofuro[3,2-b]azete-5-carboxylate?
ethyl 1,2,2a,7b-tetrahydro-[1]benzofuro[3,2-b]azete-5-carboxylate has a molecular weight of 219.24 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,2,2a,7b-tetrahydro-[1]benzofuro[3,2-b]azete-5-carboxylate is sourced from PubChem (CID 122462245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).